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

• ChemBase编号: 428874
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(18-5-7-20(8-6-18)25-11-2-10-23-25)24-12-9-17(15-24)13-16-3-1-4-19(14-16)22(27)28/h1-8,10-11,14,17H,9,12-13,15H2,(H,27,28)
• InChIKey: WWYVGLKJVSNADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.897134
• LogD (pH = 7.4): 0.2309249
• Log P: 3.3637826
• 摩尔折射率: 107.2563 cm^3
• 极化性: 40.63067 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5