5-{6-amino-5-cyano-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridin-2-yl}thiophene-3-carboxylic acid

• ChemBase编号: 434920
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c1(c2c(c(nc(c3cc(cs3)C(=O)O)c2)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1scc(c1)C(=O)O)C
• InChI: InChI=1S/C17H15N5O3S/c1-9-13(7-22(21-9)2-3-23)11-5-14(20-16(19)12(11)6-18)15-4-10(8-26-15)17(24)25/h4-5,7-8,23H,2-3H2,1H3,(H2,19,20)(H,24,25)
• InChIKey: HERYCVCLTKURAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-amino-5-cyano-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridin-2-yl}thiophene-3-carboxylic acid
• IUPAC传统名: 5-{6-amino-5-cyano-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridin-2-yl}thiophene-3-carboxylic acid
• 别名: 5-{6-amino-5-cyano-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridin-2-yl}thiophene-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -2.0009704
• Log P: 1.1214626
• 摩尔折射率: 108.4703 cm^3
• 极化性: 38.121407 Å^3
• 极化表面积: 138.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.583923
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.59012175

Provided by Chembridge

• Log P: 2.22
• LOG S: -4.05
• 极化表面积: 138.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3