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

• ChemBase编号: 356614
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(nnc1CCN(CC2)Cc1ncccc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O/c28-21(14-17-6-2-1-3-7-17)23-15-20-25-24-19-9-11-26(12-13-27(19)20)16-18-8-4-5-10-22-18/h1-8,10H,9,11-16H2,(H,23,28)
• InChIKey: RVWFPLZDXQIUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4333308
• LogD (pH = 7.4): 0.23667772
• Log P: 0.6384451
• 摩尔折射率: 108.6254 cm^3
• 极化性: 41.12632 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.28
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6