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

• ChemBase编号: 476824
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c2c(n[nH]c2)C(=O)OC)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1C(=O)OC)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H19N7O2/c1-5-25-10(3)15(9(2)24-25)14-6-11(12(7-19)17(20)22-14)13-8-21-23-16(13)18(26)27-4/h6,8H,5H2,1-4H3,(H2,20,22)(H,21,23)
• InChIKey: XECKJISOWJOKRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.169515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6655611
• LogD (pH = 7.4): 1.6658676
• Log P: 1.666613
• 摩尔折射率: 113.2709 cm^3
• 极化性: 39.493843 Å^3
• 极化表面积: 135.5 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.84
• 极化表面积: 135.5 Å^2
• 可自由旋转的化学键: 5