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

• ChemBase编号: 346545
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)C1)Cc1cnccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-15(3)18(14(2)23-25)7-9-22-20(27)17-10-19(26)24(13-17)12-16-6-5-8-21-11-16/h5-6,8,11,17H,4,7,9-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: LWZVTLFYNXIPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7677176E-4
• LogD (pH = 7.4): 0.07394758
• Log P: 0.07498671
• 摩尔折射率: 115.1759 cm^3
• 极化性: 39.387444 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: -0.04
• LOG S: -1.87
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7