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

• ChemBase ID: 348417
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H29N5O2/c1-15-5-6-19(11-16(15)2)14-27-8-7-21-25-26-22(28(21)10-9-27)13-24-23(29)20-12-17(3)30-18(20)4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,24,29)
• InChIKey: MGMPZDBXQLTGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12685789
• LogD (pH = 7.4): 1.6397016
• Log P: 2.3606913
• Molar Refractivity: 120.1483 cm^3
• Polarizability: 43.902122 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -5.34
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5