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

• ChemBase编号: 592062
• 分子式: C16H11N5O4S
• 平均质量: 369.35464
• 单一同位素质量: 369.05317486
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2cc(cs2)C(=O)O)c1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1scc(c1)C(=O)O
• InChI: InChI=1S/C16H11N5O4S/c1-25-16(24)13-10(5-19-21-13)8-3-11(20-14(18)9(8)4-17)12-2-7(6-26-12)15(22)23/h2-3,5-6H,1H3,(H2,18,20)(H,19,21)(H,22,23)
• InChIKey: VEZANPKMMBXFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.543178
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.034707773
• LogD (pH = 7.4): -1.3773242
• Log P: 1.9857445
• 摩尔折射率: 94.0238 cm^3
• 极化性: 36.607998 Å^3
• 极化表面积: 154.98 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: 7
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.88
• 极化表面积: 154.98 Å^2
• 可自由旋转的化学键: 5