[4-({1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 387697
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H23N3O2/c26-16-18-8-6-17(7-9-18)14-19-10-13-24(15-19)22(27)20-4-1-2-5-21(20)25-12-3-11-23-25/h1-9,11-12,19,26H,10,13-16H2
• InChIKey: SHWRWTASXVHURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-(pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9387937
• LogD (pH = 7.4): 2.9388492
• Log P: 2.93885
• 摩尔折射率: 106.816 cm^3
• 极化性: 40.77567 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5