N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 706154
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(NC(=O)N2C(c3ncccc3)CCC2)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O/c25-19(23-14-6-10-17(23)16-9-4-5-12-20-16)22-18-11-13-21-24(18)15-7-2-1-3-8-15/h4-5,9,11-13,15,17H,1-3,6-8,10,14H2,(H,22,25)
• InChIKey: LGFLDYVHMRBABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexylpyrazol-3-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.176982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8329184
• LogD (pH = 7.4): 2.847027
• Log P: 2.8472106
• 摩尔折射率: 107.7818 cm^3
• 极化性: 36.88464 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3