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

• ChemBase编号: 315552
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21N5O2/c1-21(7-5-13-9-19-20-10-13)17(24)14-8-16(23)22(11-14)12-15-4-2-3-6-18-15/h2-4,6,9-10,14H,5,7-8,11-12H2,1H3,(H,19,20)
• InChIKey: JYGFBTCHRYHCMQ-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-5-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-5-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(2-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): -0.4491081
• LogD (pH = 7.4): -0.4315102
• Log P: -0.43128085
• 摩尔折射率: 89.8446 cm^3
• 极化性: 34.11326 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