N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 772338
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H16ClN5O/c1-10-14(16)11(2)21(19-10)8-6-18-15(22)12-3-4-13-17-5-7-20(13)9-12/h3-5,7,9H,6,8H2,1-2H3,(H,18,22)
• InChIKey: SOUQSMAVMSTPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.25564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36552247
• LogD (pH = 7.4): 0.97349215
• Log P: 0.99842286
• 摩尔折射率: 97.4499 cm^3
• 极化性: 31.675798 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.37
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4