4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 834117
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c([nH]c(n2)c2c(n[nH]c2)c2ccc(cc2)OC)c(nn1C(C1CC1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C20H22N6O/c1-11-17-20(26(25-11)12(2)13-4-5-13)23-19(22-17)16-10-21-24-18(16)14-6-8-15(27-3)9-7-14/h6-10,12-13H,4-5H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: GXHNLIGCXGGESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-3-(4-methoxyphenyl)-1H-pyrazole
• 别名: 1-(1-cyclopropylethyl)-5-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.560599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2209134
• LogD (pH = 7.4): 3.2057774
• Log P: 3.2312582
• 摩尔折射率: 125.0427 cm^3
• 极化性: 41.515396 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.06
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5