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

• ChemBase编号: 845437
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2oc(cc2)C)c1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1ccc(o1)C
• InChI: InChI=1S/C16H13N5O3/c1-8-3-4-13(24-8)12-5-9(10(6-17)15(18)20-12)11-7-19-21-14(11)16(22)23-2/h3-5,7H,1-2H3,(H2,18,20)(H,19,21)
• InChIKey: DICSPGOXXSZQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.15763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8108096
• LogD (pH = 7.4): 1.8100688
• Log P: 1.8108214
• 摩尔折射率: 87.4183 cm^3
• 极化性: 34.193756 Å^3
• 极化表面积: 130.82 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: 2.17
• LOG S: -3.68
• 极化表面积: 130.82 Å^2
• 可自由旋转的化学键: 4