N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 769699
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H22N6O/c1-13-7-8-16-21-15(11-23(16)10-13)18(25)19-9-17-22-20-12-24(17)14-5-3-2-4-6-14/h7-8,10-12,14H,2-6,9H2,1H3,(H,19,25)
• InChIKey: XEFZZMYXQPMKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4656363
• LogD (pH = 7.4): 1.4746852
• Log P: 1.474802
• 摩尔折射率: 97.6022 cm^3
• 极化性: 35.516785 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.58
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4