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

• ChemBase编号: 377432
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H23N3O3/c23-18(6-2-4-16-11-20-21-12-16)22-8-7-15(13-22)9-14-3-1-5-17(10-14)19(24)25/h1,3,5,10-12,15H,2,4,6-9,13H2,(H,20,21)(H,24,25)
• InChIKey: DIGQQSBMBJJOBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0488153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9847459
• LogD (pH = 7.4): -0.68138975
• Log P: 2.4514508
• 摩尔折射率: 95.8354 cm^3
• 极化性: 36.118042 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7