2-{1-cyclohexyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine

• ChemBase编号: 496736
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c12c([nH]c(n1)c1ncccc1)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccccn1)C1CCCCC1
• InChI: InChI=1S/C16H19N5/c1-11-14-16(21(20-11)12-7-3-2-4-8-12)19-15(18-14)13-9-5-6-10-17-13/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,18,19)
• InChIKey: ASNKIMAOOIOPLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.184518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8211055
• LogD (pH = 7.4): 2.7645752
• Log P: 2.8219657
• 摩尔折射率: 102.2524 cm^3
• 极化性: 32.177048 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2