N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 834100
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1CNC(=O)c1cn2c(ncc2)cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C17H19N5O2/c23-17(13-6-7-14-18-8-9-22(14)11-13)19-10-15-20-16(21-24-15)12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,19,23)
• InChIKey: KTSNXKPGTOHDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.801671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4950376
• LogD (pH = 7.4): 2.1300392
• Log P: 2.1553266
• 摩尔折射率: 90.2938 cm^3
• 极化性: 32.950974 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.1
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4