1-phenyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}cyclohexane-1-carboxamide

• ChemBase编号: 731042
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n12c(c(cn1)CNC(=O)C1(c3ccccc3)CCCCC1)cccc2
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C21H23N3O/c25-20(22-15-17-16-23-24-14-8-5-11-19(17)24)21(12-6-2-7-13-21)18-9-3-1-4-10-18/h1,3-5,8-11,14,16H,2,6-7,12-13,15H2,(H,22,25)
• InChIKey: CYOPSQFYLOGSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}cyclohexane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}cyclohexane-1-carboxamide
• 别名: 1-phenyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321899
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2510614
• LogD (pH = 7.4): 4.2511177
• Log P: 4.2511187
• 摩尔折射率: 109.6933 cm^3
• 极化性: 38.773575 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.95
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4