N-{[7-(2-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: 491293
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)C)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: CC(c1ccccc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-17(18-7-3-2-4-8-18)16-27-12-10-20-25-26-21(28(20)14-13-27)15-24-22(29)19-9-5-6-11-23-19/h2-9,11,17H,10,12-16H2,1H3,(H,24,29)
• InChIKey: IQSXJWFLWUFNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-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-(2-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-(2-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): -1.5275859
• LogD (pH = 7.4): 0.11241593
• Log P: 1.6162922
• 摩尔折射率: 113.9508 cm^3
• 极化性: 42.683475 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: 1.47
• LOG S: -4.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6