1-[(2-{1-butyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 563280
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c([nH]c(n1)c1c(Cn3nccc3)cccc1)c(nn2CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1nc([nH]2)c1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C19H22N6/c1-3-4-12-25-19-17(14(2)23-25)21-18(22-19)16-9-6-5-8-15(16)13-24-11-7-10-20-24/h5-11H,3-4,12-13H2,1-2H3,(H,21,22)
• InChIKey: ORWVPKPWDUHMIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.143813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3020616
• LogD (pH = 7.4): 3.3235705
• Log P: 3.3307495
• 摩尔折射率: 131.1567 cm^3
• 极化性: 38.27475 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 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: -5.02
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6