1-methyl-5-(1-phenylethyl)-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 525987
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c12c(nc([nH]2)C(c2ccccc2)C)n(nc1C(C)C)C
• Canonical SMILES: CC(c1[nH]c2c(n1)n(nc2C(C)C)C)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-10(2)13-14-16(20(4)19-13)18-15(17-14)11(3)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,17,18)
• InChIKey: YXCYJXRGQVGVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(1-phenylethyl)-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-isopropyl-1-methyl-5-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-isopropyl-1-methyl-5-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.7718935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4560287
• LogD (pH = 7.4): 3.570309
• Log P: 3.5736601
• 摩尔折射率: 91.604 cm^3
• 极化性: 31.202522 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.45
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3