3-(4-methoxyphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 436888
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCN1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O2/c1-23-14-6-4-13(5-7-14)15-12-16(20-19-15)17(22)18-8-11-21-9-2-3-10-21/h4-7,12H,2-3,8-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ABRKYKOWLKUTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0957015
• LogD (pH = 7.4): 0.67453235
• Log P: 1.3771697
• 摩尔折射率: 90.3855 cm^3
• 极化性: 35.286617 Å^3
• 极化表面积: 70.25 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: 0.46
• LOG S: -1.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6