N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 831941
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c1-4-18-14(2)23-25(15(18)3)10-9-22-20(27)17-11-19(26)24(13-17)12-16-5-7-21-8-6-16/h5-8,17H,4,9-13H2,1-3H3,(H,22,27)
• InChIKey: FGODIGCVTXMMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3330145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3526181
• LogD (pH = 7.4): 0.46310377
• Log P: 0.46475536
• 摩尔折射率: 114.7909 cm^3
• 极化性: 39.391003 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7