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

• ChemBase编号: 667052
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c2nc(c(c(c2)c2cc(C(=O)OC)ccc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H17N5O2/c1-10-17(11(2)24-23-10)16-8-14(15(9-20)18(21)22-16)12-5-4-6-13(7-12)19(25)26-3/h4-8H,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: WFMIJLOADPTIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.82
• LOG S: -5.26
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 99.9909 cm^3
• 极化性: 39.070576 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
• Acid pKa: 14.348922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6945207
• LogD (pH = 7.4): 2.6960747
• Log P: 2.6960948