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

• ChemBase编号: 846454
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c12nc([nH]c1cnn2CCC)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C18H21N7/c1-4-5-25-18-16(8-20-25)22-17(23-18)15-7-14(12(2)6-13(15)3)9-24-11-19-10-21-24/h6-8,10-11H,4-5,9H2,1-3H3,(H,22,23)
• InChIKey: STSMWSRJRKJCFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.360933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.061486
• LogD (pH = 7.4): 3.0905478
• Log P: 3.0951338
• 摩尔折射率: 131.2207 cm^3
• 极化性: 37.301743 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 3.59
• LOG S: -4.71
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5