3-(1-methyl-1H-pyrrol-2-yl)-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 854326
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-25-11-7-10-20(25)17-14-18(24-23-17)21(27)22-19(15-26-12-5-6-13-26)16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PYKTUGZAJKFYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.399643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.05928885
• LogD (pH = 7.4): 1.8284087
• Log P: 2.5162656
• 摩尔折射率: 107.7381 cm^3
• 极化性: 41.843758 Å^3
• 极化表面积: 65.95 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6