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

• ChemBase编号: 670839
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCN1CCCC1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O/c1-13-5-4-6-14(11-13)16-15(12-19-20-16)17(22)18-7-10-21-8-2-3-9-21/h4-6,11-12H,2-3,7-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: QBJQEAIPNDXUHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.947086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5089965
• LogD (pH = 7.4): 1.250125
• Log P: 2.1803834
• 摩尔折射率: 89.086 cm^3
• 极化性: 34.54914 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5