methyl 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]thiophene-2-carboxylate

• ChemBase编号: 618316
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(c2nc(c(c(c3cc(sc3)C(=O)OC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COC(=O)c1scc(c1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H15N5O2S/c1-8-15(9(2)22-21-8)13-5-11(12(6-18)16(19)20-13)10-4-14(25-7-10)17(23)24-3/h4-5,7H,1-3H3,(H2,19,20)(H,21,22)
• InChIKey: TUCIQRAYIABYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]thiophene-2-carboxylate
• 别名: methyl 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.34791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.607434
• LogD (pH = 7.4): 2.6089566
• Log P: 2.6089761
• 摩尔折射率: 96.8808 cm^3
• 极化性: 37.73866 Å^3
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.96
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4