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

• ChemBase编号: 346763
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccccc1)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(c1ccccn1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C23H28N6O/c1-17(2)21(25-23(30)19-10-6-7-12-24-19)22-27-26-20-11-13-28(14-15-29(20)22)16-18-8-4-3-5-9-18/h3-10,12,17,21H,11,13-16H2,1-2H3,(H,25,30)
• InChIKey: RNIVPUQAMPQSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.388935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.100148596
• LogD (pH = 7.4): 1.669289
• Log P: 2.4189177
• 摩尔折射率: 118.2137 cm^3
• 极化性: 44.599556 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: 2.11
• LOG S: -4.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5