5-cyclopropyl-3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 513916
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-14-18(19(23-22-14)16-7-8-16)20(25)21-10-12-24-11-9-17(13-24)15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: AQSIHJJQJGRXOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.99564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.69979686
• LogD (pH = 7.4): 1.0714741
• Log P: 2.0296657
• 摩尔折射率: 100.7818 cm^3
• 极化性: 37.8157 Å^3
• 极化表面积: 61.02 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: 2.54
• LOG S: -3.84
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6