3-(2-hydroxyphenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 731920
• 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)c1c(O)cccc1)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-16-6-2-3-7-18(16)17-10-12-27(15-17)13-11-24-23(29)21-14-20(25-26-21)19-8-4-5-9-22(19)28/h2-9,14,17,28H,10-13,15H2,1H3,(H,24,29)(H,25,26)
• InChIKey: AOOUDYSHKXFDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.914423
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.65510595
• LogD (pH = 7.4): 2.4055393
• Log P: 2.9002771
• 摩尔折射率: 115.511 cm^3
• 极化性: 44.67576 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.41
• LOG S: -2.67
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6