N-(1-{7-[(3,4-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 548821
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)C)C)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C)CC(C)C
• InChI: InChI=1S/C27H37N5O3/c1-18(2)14-23(28-27(33)24-9-8-22(35-24)17-34-5)26-30-29-25-10-11-31(12-13-32(25)26)16-21-7-6-19(3)20(4)15-21/h6-9,15,18,23H,10-14,16-17H2,1-5H3,(H,28,33)
• InChIKey: AHTGVZUYDOLAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3,4-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{7-[(3,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{1-[7-(3,4-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0625579
• LogD (pH = 7.4): 2.823221
• Log P: 3.500222
• Molar Refractivity: 139.3385 cm^3
• Polarizability: 52.110706 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.95
• LOG S: -5.73
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7