N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 685568
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1ncc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N7O2/c1-14-9-18(25(2)24-14)23-19(28)13-27-12-16(11-22-27)17-6-5-15(10-21-17)20(29)26-7-3-4-8-26/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,23,28)
• InChIKey: OLJSKRRRMMMRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48017567
• LogD (pH = 7.4): 0.48109287
• Log P: 0.48110548
• 摩尔折射率: 131.0916 cm^3
• 极化性: 41.48353 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.62
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5