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

• ChemBase编号: 410974
• 分子式: C30H34N6O
• 平均质量: 494.63056
• 单一同位素质量: 494.27940974
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C30H34N6O/c1-22-9-7-8-12-27(22)30(37)31-23(2)29-33-32-28-17-18-35(19-20-36(28)29)21-24-13-15-26(16-14-24)34(3)25-10-5-4-6-11-25/h4-16,23H,17-21H2,1-3H3,(H,31,37)
• InChIKey: PWLIWYBIUAJLRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.074989
• LogD (pH = 7.4): 3.8391697
• Log P: 4.540268
• 摩尔折射率: 150.1711 cm^3
• 极化性: 56.157204 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -7.11
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7