3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 825892
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2n(ncc2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-14-10-15(2)26(23-14)17-6-9-24(13-17)19(27)22-18-5-8-21-25(18)12-16-4-3-7-20-11-16/h3-5,7-8,10-11,17H,6,9,12-13H2,1-2H3,(H,22,27)
• InChIKey: CXRXQWLHXVCQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.200141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7152178
• LogD (pH = 7.4): 0.8552355
• Log P: 0.85742885
• 摩尔折射率: 125.3037 cm^3
• 极化性: 38.34924 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.09
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4