N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 770470
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12C(C(=O)NCCCc3n4c(nn3)cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C16H19N7O/c24-16(15-14-11(6-8-17-15)19-10-20-14)18-7-3-5-13-22-21-12-4-1-2-9-23(12)13/h1-2,4,9-10,15,17H,3,5-8H2,(H,18,24)(H,19,20)
• InChIKey: GMJKMLXTQUWTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884876
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4536722
• LogD (pH = 7.4): -1.3139927
• Log P: -1.2139984
• 摩尔折射率: 91.2237 cm^3
• 极化性: 33.65359 Å^3
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.21
• LOG S: -1.85
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 5