methyl 4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 577009
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)C(CC)(C)C)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)C(CC)(C)C
• InChI: InChI=1S/C16H19N5O2/c1-5-16(2,3)12-6-9(10(7-17)14(18)20-12)11-8-19-21-13(11)15(22)23-4/h6,8H,5H2,1-4H3,(H2,18,20)(H,19,21)
• InChIKey: PGGKOQCXUMPKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[2-amino-3-cyano-6-(1,1-dimethylpropyl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.192736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8926194
• LogD (pH = 7.4): 2.892709
• Log P: 2.893413
• 摩尔折射率: 88.0084 cm^3
• 极化性: 33.734417 Å^3
• 极化表面积: 117.68 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 5