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

• ChemBase编号: 725974
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-8-25-15(3)18(14(2)23-25)11-22-20(27)17-9-19(26)24(13-17)12-16-6-5-7-21-10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3,(H,22,27)
• InChIKey: OWOLGTQZHGAHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23463947
• LogD (pH = 7.4): 0.30781385
• Log P: 0.3088479
• 摩尔折射率: 114.9449 cm^3
• 极化性: 39.38578 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: 0.11
• LOG S: -2.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7