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

• ChemBase编号: 850434
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C(C(=O)O)c2cnccc2)C)cc1
• Canonical SMILES: OC(=O)C(N(C(=O)c1ccc(cc1)n1nc(cc1C)C)C)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-13-11-14(2)24(22-13)17-8-6-15(7-9-17)19(25)23(3)18(20(26)27)16-5-4-10-21-12-16/h4-12,18H,1-3H3,(H,26,27)
• InChIKey: VRVBLJGRKMDRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3787262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06620926
• LogD (pH = 7.4): -1.3986695
• Log P: 0.7413374
• 摩尔折射率: 101.3183 cm^3
• 极化性: 38.494083 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 1.39
• LOG S: -1.74
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5