5-ethyl-2-[3-methyl-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine

• ChemBase编号: 508981
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c12c([nH]c(n1)c1ncc(cc1)CC)c(nn2CC(C)C)C
• Canonical SMILES: CCc1ccc(nc1)c1[nH]c2c(n1)n(nc2C)CC(C)C
• InChI: InChI=1S/C16H21N5/c1-5-12-6-7-13(17-8-12)15-18-14-11(4)20-21(9-10(2)3)16(14)19-15/h6-8,10H,5,9H2,1-4H3,(H,18,19)
• InChIKey: GEBVCTLNKMDBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[3-methyl-1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• IUPAC传统名: 5-ethyl-2-[3-methyl-1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• 别名: 5-(5-ethyl-2-pyridinyl)-1-isobutyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.246801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2242079
• LogD (pH = 7.4): 3.174715
• Log P: 3.2249885
• 摩尔折射率: 104.6246 cm^3
• 极化性: 32.831318 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4