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

• ChemBase编号: 433049
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n12c(nnc1CCN(Cc1cc(ccc1)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1cccc(c1)C)CCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c1-18-4-2-5-20(14-18)17-28-11-9-21-26-27-22(29(21)13-12-28)16-25-23(30)8-7-19-6-3-10-24-15-19/h2-6,10,14-15H,7-9,11-13,16-17H2,1H3,(H,25,30)
• InChIKey: SOBHVDNIPVTZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.284849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1139485
• LogD (pH = 7.4): 0.7474377
• Log P: 1.5149633
• 摩尔折射率: 118.7898 cm^3
• 极化性: 44.73229 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -3.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7