2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 578515
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(c2c(C(=O)O)cccc2)CC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)11-9-19(26)23-10-8-16(12-23)17-6-4-5-7-18(17)21(27)28/h4-7,16H,8-12H2,1-3H3,(H,27,28)
• InChIKey: CYVSAZMRURCZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.9039683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41990438
• LogD (pH = 7.4): -2.0173779
• Log P: 0.98942417
• 摩尔折射率: 116.8688 cm^3
• 极化性: 39.723373 Å^3
• 极化表面积: 92.5 Å^2