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

• ChemBase编号: 553270
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c19-16-10-20-22(12-16)8-6-17(23)21-7-5-14(11-21)9-13-1-3-15(4-2-13)18(24)25/h1-4,10,12,14H,5-9,11H2,(H,24,25)
• InChIKey: GLRTUOCLEDUYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0683722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92292535
• LogD (pH = 7.4): -0.7515132
• Log P: 2.367282
• 摩尔折射率: 106.1306 cm^3
• 极化性: 36.218723 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: 3.08
• LOG S: -4.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6