4-[4-ethyl-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: 401442
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2n(c3cc(n4cnnc4)ccc3CC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCc1ccc(cc1n1ccnc1c1nn2c(c1)CNCC2)n1cnnc1
• InChI: InChI=1S/C19H20N8/c1-2-14-3-4-15(25-12-22-23-13-25)10-18(14)26-7-6-21-19(26)17-9-16-11-20-5-8-27(16)24-17/h3-4,6-7,9-10,12-13,20H,2,5,8,11H2,1H3
• InChIKey: CSLJYVPXJAJNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-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-[4-ethyl-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-ethyl-5-(4H-1,2,4-triazol-4-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): -0.68990153
• LogD (pH = 7.4): 1.0755004
• Log P: 1.6424189
• 摩尔折射率: 146.6027 cm^3
• 极化性: 40.55427 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.02
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4