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

• ChemBase编号: 851735
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-17(11-22(2)21-13)20-18(24)12-23-7-6-15(10-23)8-14-4-3-5-16(9-14)19(25)26/h3-5,9,11,15H,6-8,10,12H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: RESFKSIMBMDEHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.899152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0085512
• LogD (pH = 7.4): -1.1784356
• Log P: -1.0088713
• 摩尔折射率: 111.8097 cm^3
• 极化性: 37.407166 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6