1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-phenylpyrrolidin-3-ol

• ChemBase编号: 439981
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(CN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-21-9-8-18(14-19(21)16-25-12-5-11-23-25)15-24-13-10-22(26,17-24)20-6-3-2-4-7-20/h2-9,11-12,14,26H,10,13,15-17H2,1H3
• InChIKey: ZQESICJUJZZHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-3-phenylpyrrolidin-3-ol
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.669602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27053067
• LogD (pH = 7.4): 1.4056078
• Log P: 2.8156462
• 摩尔折射率: 117.941 cm^3
• 极化性: 41.225018 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.88
• LOG S: -2.45
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6