3-(3-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 823373
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C17H20N4O3/c1-24-13-5-2-4-12(10-13)14-11-15(20-19-14)17(23)18-7-9-21-8-3-6-16(21)22/h2,4-5,10-11H,3,6-9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: UOBSKCXFGICZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.360243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6196177
• LogD (pH = 7.4): 0.61507624
• Log P: 0.6196935
• 摩尔折射率: 90.011 cm^3
• 极化性: 34.976524 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.2
• LOG S: -2.73
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6