N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 411388
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n1(c(nc2c1nccc2)CNC(=O)c1[nH]nnc1)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)c2cnn[nH]2)nc2c1nccc2)C
• InChI: InChI=1S/C15H19N7O/c1-10(2)5-7-22-13(19-11-4-3-6-16-14(11)22)9-17-15(23)12-8-18-21-20-12/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,17,23)(H,18,20,21)
• InChIKey: NTQCBHXYDUHAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1545563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8744764
• LogD (pH = 7.4): -0.15491158
• Log P: 0.959153
• 摩尔折射率: 85.9197 cm^3
• 极化性: 32.449963 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6