6-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid

• ChemBase编号: 683129
• 分子式: C16H13ClN4O2
• 平均质量: 328.75302
• 单一同位素质量: 328.07270336
• SMILES: n1(c2c(c3nc(C(=O)O)cnc3)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C16H13ClN4O2/c1-9-5-10(2)21(20-9)15-6-11(17)3-4-12(15)13-7-18-8-14(19-13)16(22)23/h3-8H,1-2H3,(H,22,23)
• InChIKey: GUGCDJZXIFVUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid
• IUPAC传统名: 6-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid
• 别名: 6-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5513902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56263274
• LogD (pH = 7.4): -0.7633577
• Log P: 2.2054796
• 摩尔折射率: 86.3003 cm^3
• 极化性: 34.298306 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.75
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3