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

• ChemBase编号: 863508
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H23N3O3/c27-22(21-4-1-3-18(14-21)16-26-11-2-10-24-26)25-12-9-19(15-25)13-17-5-7-20(8-6-17)23(28)29/h1-8,10-11,14,19H,9,12-13,15-16H2,(H,28,29)
• InChIKey: VMDQOGBDKGNFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.071298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9858356
• LogD (pH = 7.4): 0.3115029
• Log P: 3.4302971
• 摩尔折射率: 122.4106 cm^3
• 极化性: 41.718273 Å^3
• 极化表面积: 75.43 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: 2.14
• LOG S: -3.87
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6