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

• ChemBase编号: 371631
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c2c(c(nc(c3cc(oc3C)C(=O)OC)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: COC(=O)c1oc(c(c1)c1nc(N)c(c(c1)c1cn(nc1C)CC)C#N)C
• InChI: InChI=1S/C19H19N5O3/c1-5-24-9-15(10(2)23-24)13-6-16(22-18(21)14(13)8-20)12-7-17(19(25)26-4)27-11(12)3/h6-7,9H,5H2,1-4H3,(H2,21,22)
• InChIKey: VMHJRIQFTOGDPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.08989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2363038
• LogD (pH = 7.4): 2.2368188
• Log P: 2.2368252
• 摩尔折射率: 112.3464 cm^3
• 极化性: 39.543972 Å^3
• 极化表面积: 119.96 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: 1
• Log P: 2.99
• LOG S: -4.68
• 极化表面积: 119.96 Å^2
• 可自由旋转的化学键: 5