N-(1-{7-[(3-chlorophenyl)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: 515615
• Molecular Formular: C25H32ClN5O3
• Molecular Mass: 486.00628
• Monoisotopic Mass: 485.21936759
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Cl)ccc1)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Cl)CC(C)C
• InChI: InChI=1S/C25H32ClN5O3/c1-17(2)13-21(27-25(32)22-8-7-20(34-22)16-33-3)24-29-28-23-9-10-30(11-12-31(23)24)15-18-5-4-6-19(26)14-18/h4-8,14,17,21H,9-13,15-16H2,1-3H3,(H,27,32)
• InChIKey: JZHFGXMFENIHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3-chlorophenyl)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-chlorophenyl)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-chlorobenzyl)-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): 0.7003651
• LogD (pH = 7.4): 2.4517436
• Log P: 3.0774238
• Molar Refractivity: 134.0609 cm^3
• Polarizability: 50.475395 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: 2.71
• LOG S: -5.59
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7