8-methyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 683105
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NCCc1nncn1C(C)C
• InChI: InChI=1S/C16H20N6O/c1-11(2)22-10-18-20-14(22)6-7-17-16(23)13-9-21-8-4-5-12(3)15(21)19-13/h4-5,8-11H,6-7H2,1-3H3,(H,17,23)
• InChIKey: LLLNOIULJWLKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.658805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6776062
• LogD (pH = 7.4): 0.6858213
• Log P: 0.68592715
• 摩尔折射率: 90.4548 cm^3
• 极化性: 32.567482 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.52
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5