N-({7-[(2,4-dimethylphenyl)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: 431924
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)C)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H30N6O/c1-18-5-7-21(19(2)14-18)17-29-11-9-22-27-28-23(30(22)13-12-29)16-26-24(31)8-6-20-4-3-10-25-15-20/h3-5,7,10,14-15H,6,8-9,11-13,16-17H2,1-2H3,(H,26,31)
• InChIKey: BRVXGNANAGYNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-(2,4-dimethylbenzyl)-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: 13.239973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56422096
• LogD (pH = 7.4): 1.29421
• Log P: 2.0283847
• 摩尔折射率: 123.831 cm^3
• 极化性: 46.496937 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: 0.95
• LOG S: -4.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7