N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 841909
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(cc(n1)CNC(=O)c1nnn(c1)CC1CNCCC1)cccc2C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H23N7O/c1-13-4-3-7-24-11-15(21-17(13)24)9-20-18(26)16-12-25(23-22-16)10-14-5-2-6-19-8-14/h3-4,7,11-12,14,19H,2,5-6,8-10H2,1H3,(H,20,26)
• InChIKey: OLGFVBMFVYBZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.582129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.204044
• LogD (pH = 7.4): -2.0514095
• Log P: 0.5565579
• 摩尔折射率: 110.8071 cm^3
• 极化性: 37.04469 Å^3
• 极化表面积: 89.14 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: 2
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5