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

• ChemBase编号: 539378
• 分子式: C22H24ClN5O
• 平均质量: 409.91186
• 单一同位素质量: 409.16693809
• SMILES: n12c(nnc1CCN(Cc1c(Cl)cccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5O/c23-19-9-5-4-8-18(19)16-27-11-10-20-25-26-21(28(20)13-12-27)15-24-22(29)14-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,24,29)
• InChIKey: MDMLMYUKLGRIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.925121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017054837
• LogD (pH = 7.4): 1.7374464
• Log P: 2.3786902
• 摩尔折射率: 116.1093 cm^3
• 极化性: 43.892918 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6