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

• ChemBase编号: 651377
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCCn2nccc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCCn1cccn1
• InChI: InChI=1S/C19H23N3O3/c23-18(3-1-10-22-11-2-9-20-22)21-12-8-16(14-21)13-15-4-6-17(7-5-15)19(24)25/h2,4-7,9,11,16H,1,3,8,10,12-14H2,(H,24,25)
• InChIKey: NOFYPLPTSPUXOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.071646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6074249
• LogD (pH = 7.4): -1.0668954
• Log P: 2.0518985
• 摩尔折射率: 106.0808 cm^3
• 极化性: 36.119247 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7