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

• ChemBase编号: 752475
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncc(c1)C(=O)NCCN1CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O2/c1-23-16-7-3-2-6-15(16)21-13-14(12-19-21)17(22)18-8-11-20-9-4-5-10-20/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,18,22)
• InChIKey: RSNNLWMINKGXJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2538203
• LogD (pH = 7.4): 0.5202217
• Log P: 1.4001514
• 摩尔折射率: 90.4181 cm^3
• 极化性: 34.610195 Å^3
• 极化表面积: 59.39 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: 1.84
• LOG S: -3.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6