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

• ChemBase编号: 792685
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21N5O2/c1-21(6-4-13-9-19-20-10-13)17(24)15-7-16(23)22(12-15)11-14-3-2-5-18-8-14/h2-3,5,8-10,15H,4,6-7,11-12H2,1H3,(H,19,20)
• InChIKey: SNQUJDCMRMHTAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.585168
• LogD (pH = 7.4): -0.5137642
• Log P: -0.5127527
• 摩尔折射率: 90.3668 cm^3
• 极化性: 34.112427 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: -1.02
• LOG S: -0.73
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6