N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 537434
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H18N8O/c1-10-20-15(22-23(10)2)21-16(25)24-8-6-11-13(19-9-18-11)14(24)12-5-3-4-7-17-12/h3-5,7,9,14H,6,8H2,1-2H3,(H,18,19)(H,21,22,25)
• InChIKey: HEHINMFOPSWKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-pyridin-2-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxam

理论计算性质

JChem

• Acid pKa: 11.493917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30917048
• LogD (pH = 7.4): 0.24439119
• Log P: 0.26389897
• 摩尔折射率: 103.7108 cm^3
• 极化性: 33.906315 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -0.87
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 2