2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 554478
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H21N3O2/c1-14-7-2-3-8-15(14)19-10-6-12-24(19)21(26)18-13-17(22-23-18)16-9-4-5-11-20(16)25/h2-5,7-9,11,13,19,25H,6,10,12H2,1H3,(H,22,23)
• InChIKey: WZSCKUIMXCXGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.799903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.928169
• LogD (pH = 7.4): 3.911603
• Log P: 3.9283926
• 摩尔折射率: 102.1048 cm^3
• 极化性: 39.538853 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.58
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3