(4-{[1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 553908
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-16-18-8-6-17(7-9-18)12-19-10-11-24(14-19)22(27)20-13-23-25(15-20)21-4-2-1-3-5-21/h1-9,13,15,19,26H,10-12,14,16H2
• InChIKey: PLQNPSRUHYBNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]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): 2.9388444
• LogD (pH = 7.4): 2.93885
• Log P: 2.93885
• 摩尔折射率: 106.816 cm^3
• 极化性: 40.77584 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