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

• ChemBase编号: 411814
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(c2nc(c(c(c3c(n[nH]c3)C(=O)OC)c2)C#N)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(N)c(c(c1)c1c[nH]nc1C(=O)OC)C#N
• InChI: InChI=1S/C18H19N7O2/c1-4-5-25-10(2)13(9-22-25)15-6-11(12(7-19)17(20)23-15)14-8-21-24-16(14)18(26)27-3/h6,8-9H,4-5H2,1-3H3,(H2,20,23)(H,21,24)
• InChIKey: SFZNQMFLNPNMAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.16985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0576334
• LogD (pH = 7.4): 2.0570319
• Log P: 2.0577652
• 摩尔折射率: 113.2034 cm^3
• 极化性: 39.573586 Å^3
• 极化表面积: 135.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.9
• 极化表面积: 135.5 Å^2
• 可自由旋转的化学键: 6