2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methylpyridine

• ChemBase编号: 852537
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12nc([nH]c1cnn2CC1CC=CCC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1[nH]c2c(n1)n(nc2)CC1CCC=CC1
• InChI: InChI=1S/C17H19N5/c1-12-6-5-9-14(19-12)16-20-15-10-18-22(17(15)21-16)11-13-7-3-2-4-8-13/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,20,21)
• InChIKey: OCCZJUPKSOSBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methylpyridine
• IUPAC传统名: 2-[1-(cyclohex-3-en-1-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-6-methylpyridine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-5-(6-methyl-2-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.314708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.774354
• LogD (pH = 7.4): 2.731607
• Log P: 2.7750568
• 摩尔折射率: 108.0998 cm^3
• 极化性: 33.787636 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.72
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3