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

• ChemBase编号: 422528
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c(c1C)c1cc(C(=O)O)ccc1)C)CC(=O)Nc1n(nc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1nc(c(c1C)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H21N5O3/c1-11-8-16(23(4)21-11)20-17(25)10-24-13(3)18(12(2)22-24)14-6-5-7-15(9-14)19(26)27/h5-9H,10H2,1-4H3,(H,20,25)(H,26,27)
• InChIKey: RDKDYDJDQVZOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.043152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.069847725
• LogD (pH = 7.4): -1.5711336
• Log P: 1.2289629
• 摩尔折射率: 124.2051 cm^3
• 极化性: 38.747135 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5