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

• ChemBase编号: 457652
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N(CCc2c([nH]nc2C)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5O2/c1-13-17(14(2)22-21-13)6-8-23(3)19(26)16-9-18(25)24(12-16)11-15-5-4-7-20-10-15/h4-5,7,10,16H,6,8-9,11-12H2,1-3H3,(H,21,22)
• InChIKey: HQRAOAQCOLRCPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25748843
• LogD (pH = 7.4): -0.18287377
• Log P: -0.18182124
• 摩尔折射率: 100.108 cm^3
• 极化性: 37.62953 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.72
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6