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

• ChemBase编号: 838593
• 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(nn(c1)C)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc(nc(c1C#N)N)c1cn(nc1C)C
• InChI: InChI=1S/C19H17N5O2/c1-11-16(10-24(2)23-11)17-8-14(15(9-20)18(21)22-17)12-5-4-6-13(7-12)19(25)26-3/h4-8,10H,1-3H3,(H2,21,22)
• InChIKey: DMJQFVLASMTTGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.168602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6197479
• LogD (pH = 7.4): 2.6202035
• Log P: 2.6202095
• 摩尔折射率: 110.0572 cm^3
• 极化性: 39.06961 Å^3
• 极化表面积: 106.82 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: 1
• Log P: 3.21
• LOG S: -4.74
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 4