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

• ChemBase编号: 830870
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c([nH]c(n1)c1cc(Cn3ncnc3)c(cc1)OC)c(nn2CC(C)C)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1[nH]c2c(n1)n(nc2C)CC(C)C
• InChI: InChI=1S/C19H23N7O/c1-12(2)8-26-19-17(13(3)24-26)22-18(23-19)14-5-6-16(27-4)15(7-14)9-25-11-20-10-21-25/h5-7,10-12H,8-9H2,1-4H3,(H,22,23)
• InChIKey: PIKCKPVOAJZYRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 136.6646 cm^3
• 极化性: 39.893143 Å^3
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.253688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3704083
• LogD (pH = 7.4): 2.4011853
• Log P: 2.4069629

Provided by Chembridge

• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.96