1-cyclohexyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 341828
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C18H22N6O/c1-13-6-5-9-17-20-14(11-23(13)17)10-19-18(25)16-12-24(22-21-16)15-7-3-2-4-8-15/h5-6,9,11-12,15H,2-4,7-8,10H2,1H3,(H,19,25)
• InChIKey: FCZXTBZOWKATAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5046215
• LogD (pH = 7.4): 2.0557778
• Log P: 2.0714772
• 摩尔折射率: 107.0542 cm^3
• 极化性: 35.515614 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.46
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4