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

• ChemBase编号: 785020
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-20-9-7-18(8-10-20)21-15-22(26-25-21)23(28)24-12-14-27-13-11-19(16-27)17-5-3-2-4-6-17/h2-10,15,19H,11-14,16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: UVEPLIIGHUXSCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3475243
• LogD (pH = 7.4): 2.1153827
• Log P: 2.8656588
• 摩尔折射率: 114.9521 cm^3
• 极化性: 44.82063 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7