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

• ChemBase编号: 760018
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-19(15(2)23(3)22-14)7-8-20(25)24-10-9-17(13-24)11-16-5-4-6-18(12-16)21(26)27/h4-6,12,17H,7-11,13H2,1-3H3,(H,26,27)
• InChIKey: IRLSNHZPGZQIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1114407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9923917
• LogD (pH = 7.4): -0.6713909
• Log P: 2.1090074
• 摩尔折射率: 116.1916 cm^3
• 极化性: 39.557575 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: 2.97
• LOG S: -4.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6