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

• ChemBase编号: 514276
• 分子式: C29H39N5O
• 平均质量: 473.65286
• 单一同位素质量: 473.31546089
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1C)C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H39N5O/c1-19(2)13-26(30-29(35)25-16-21(4)14-22(5)17-25)28-32-31-27-9-10-33(11-12-34(27)28)18-24-8-7-20(3)15-23(24)6/h7-8,14-17,19,26H,9-13,18H2,1-6H3,(H,30,35)
• InChIKey: JIKNNSLLYDACMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• IUPAC传统名: N-(1-{7-[(2,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3,5-dimethylbenzamide
• 别名: N-{1-[7-(2,4-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2213755
• LogD (pH = 7.4): 4.9835997
• Log P: 5.67104
• 摩尔折射率: 145.5854 cm^3
• 极化性: 54.400887 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6