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

• ChemBase编号: 408514
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C22H23N3O2/c26-15-17-3-1-16(2-4-17)13-18-10-12-25(14-18)22(27)20-7-5-19(6-8-20)21-9-11-23-24-21/h1-9,11,18,26H,10,12-15H2,(H,23,24)
• InChIKey: CAJRPLGQWABYJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1901424
• LogD (pH = 7.4): 3.1902893
• Log P: 3.1902912
• 摩尔折射率: 106.9059 cm^3
• 极化性: 41.460205 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.62
• LOG S: -3.22
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5