N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 467423
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: c12C(C(=O)NCc3n4c(nn3)CCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C13H17N7O/c21-13(12-11-8(3-4-14-12)16-7-17-11)15-6-10-19-18-9-2-1-5-20(9)10/h7,12,14H,1-6H2,(H,15,21)(H,16,17)
• InChIKey: WESRJARQPUECJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.357035
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3101308
• LogD (pH = 7.4): -2.1706266
• Log P: -2.070702
• 摩尔折射率: 77.0784 cm^3
• 极化性: 28.507826 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.79
• LOG S: -0.22
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3