4-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 598981
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCn2nccc2C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCn1nccc1C
• InChI: InChI=1S/C19H23N3O3/c1-14-6-9-20-22(14)11-8-18(23)21-10-7-16(13-21)12-15-2-4-17(5-3-15)19(24)25/h2-6,9,16H,7-8,10-13H2,1H3,(H,24,25)
• InChIKey: ZDVBSRLLVPXQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(5-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0782547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51808196
• LogD (pH = 7.4): -1.1559952
• Log P: 1.8199384
• 摩尔折射率: 106.4755 cm^3
• 极化性: 36.04182 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: 2.59
• LOG S: -3.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6