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

• ChemBase编号: 336734
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n12c(nnc1CCN(CC2)CCCc1ccccc1)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H26N6O/c29-22(19-10-4-5-12-23-19)24-17-21-26-25-20-11-14-27(15-16-28(20)21)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10,12H,6,9,11,13-17H2,(H,24,29)
• InChIKey: WQNBFHKGDDNJBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1893102
• LogD (pH = 7.4): 0.55996156
• Log P: 1.695888
• 摩尔折射率: 114.0802 cm^3
• 极化性: 42.68507 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7