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

• ChemBase编号: 564809
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N5O2/c1-21(8-6-14-10-20-22(2)11-14)18(25)15-9-17(24)23(12-15)13-16-5-3-4-7-19-16/h3-5,7,10-11,15H,6,8-9,12-13H2,1-2H3
• InChIKey: PPIAWQLERGAVNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32539305
• LogD (pH = 7.4): -0.3078336
• Log P: -0.3076048
• 摩尔折射率: 105.0606 cm^3
• 极化性: 35.870403 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -1.17
• LOG S: -0.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6