2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 530180
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(NC(=O)c2ccc(n3nc(cc3C)C)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C19H21N5O3/c1-10-9-11(2)24(23-10)15-7-5-14(6-8-15)18(25)20-17(19(26)27)16-12(3)21-22-13(16)4/h5-9,17H,1-4H3,(H,20,25)(H,21,22)(H,26,27)
• InChIKey: OUWAFBPHURDZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[4-(3,5-dimethylpyrazol-1-yl)phenyl]formamido})acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7021205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6576727
• LogD (pH = 7.4): -1.9088264
• Log P: 0.63148934
• 摩尔折射率: 102.0071 cm^3
• 极化性: 37.905567 Å^3
• 极化表面积: 112.9 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: 3
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5