N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 369274
• 分子式: C31H35N5O
• 平均质量: 493.6425
• 单一同位素质量: 493.28416077
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C)CCc1ccccc1
• InChI: InChI=1S/C31H35N5O/c1-23-8-6-7-11-28(23)27-15-12-26(13-16-27)22-35-19-18-29-33-34-31(36(29)21-20-35)24(2)32-30(37)17-14-25-9-4-3-5-10-25/h3-13,15-16,24H,14,17-22H2,1-2H3,(H,32,37)
• InChIKey: RFAIKTJOUXPGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• 别名: N-(1-{7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.167935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4666917
• LogD (pH = 7.4): 4.232654
• Log P: 4.948625
• 摩尔折射率: 150.5768 cm^3
• 极化性: 58.481213 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8