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

• ChemBase编号: 336983
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2c(nn(c2)C)C)c1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1cn(nc1C)C
• InChI: InChI=1S/C16H15N7O2/c1-8-12(7-23(2)22-8)13-4-9(10(5-17)15(18)20-13)11-6-19-21-14(11)16(24)25-3/h4,6-7H,1-3H3,(H2,18,20)(H,19,21)
• InChIKey: ZQQOVAVJHBYCJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.169669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1098676
• LogD (pH = 7.4): 1.1095071
• Log P: 1.1102437
• 摩尔折射率: 103.3726 cm^3
• 极化性: 35.89171 Å^3
• 极化表面积: 135.5 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 135.5 Å^2
• 可自由旋转的化学键: 4