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

• ChemBase编号: 406271
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-8-7-17(11-23)9-16-5-4-6-18(10-16)21(27)28/h4-6,10,17H,7-9,11-12H2,1-3H3,(H,27,28)
• InChIKey: MKDFERVAHCBQAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.059389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.052309625
• LogD (pH = 7.4): -1.7180597
• Log P: 1.2372136
• 摩尔折射率: 116.7704 cm^3
• 极化性: 39.72334 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.34
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6