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

• ChemBase编号: 431146
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c2nc(c(c(c3[nH]nc(c3)CC)c2)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)c1nc(N)c(c(c1)c1[nH]nc(c1)CC)C#N)C
• InChI: InChI=1S/C18H17N5O3/c1-4-10-5-15(23-22-10)12-6-14(21-17(20)13(12)8-19)11-7-16(18(24)25-3)26-9(11)2/h5-7H,4H2,1-3H3,(H2,20,21)(H,22,23)
• InChIKey: NIXALSGDZZPTNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.663585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.376146
• LogD (pH = 7.4): 2.3768687
• Log P: 2.3768783
• 摩尔折射率: 96.8862 cm^3
• 极化性: 37.774532 Å^3
• 极化表面积: 130.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.67
• 极化表面积: 130.82 Å^2