methyl 4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 670720
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)C(C)(C)C)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)C(C)(C)C
• InChI: InChI=1S/C15H17N5O2/c1-15(2,3)11-5-8(9(6-16)13(17)19-11)10-7-18-20-12(10)14(21)22-4/h5,7H,1-4H3,(H2,17,19)(H,18,20)
• InChIKey: UKJGXDBJYPANLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-(2-amino-6-tert-butyl-3-cyanopyridin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.193008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4479842
• LogD (pH = 7.4): 2.44814
• Log P: 2.4488444
• 摩尔折射率: 83.4074 cm^3
• 极化性: 31.894896 Å^3
• 极化表面积: 117.68 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4