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

• ChemBase编号: 467079
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12c(nnc1CCN(Cc1c(C)cccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-7-5-6-10-19(17)16-26-12-11-20-24-25-21(27(20)14-13-26)15-23-22(28)18-8-3-2-4-9-18/h2-10H,11-16H2,1H3,(H,23,28)
• InChIKey: QQYXGAUIHRFEME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24325046
• LogD (pH = 7.4): 1.5284634
• Log P: 2.3079016
• 摩尔折射率: 112.2943 cm^3
• 极化性: 41.73188 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5