4-methyl-3-[2-methyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 368413
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2n(c3c(c(c4n(cnn4)C)ccc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1c(cccc1c1nncn1C)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N8/c1-13-15(18-23-22-12-25(18)2)4-3-5-17(13)26-8-7-21-19(26)16-10-14-11-20-6-9-27(14)24-16/h3-5,7-8,10,12,20H,6,9,11H2,1-2H3
• InChIKey: QKQFVCDTINQNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[2-methyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-[2-methyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,4-triazole
• 别名: 2-{1-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76788557
• LogD (pH = 7.4): 0.99774027
• Log P: 1.564662
• 摩尔折射率: 147.0064 cm^3
• 极化性: 40.473946 Å^3
• 极化表面积: 78.38 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.79
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 3