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

• ChemBase编号: 774465
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2n(C(CCn3ncnc3)c3ccccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)C(n1ccnc1c1nn2c(c1)CNCC2)CCn1cncn1
• InChI: InChI=1S/C20H22N8/c1-2-4-16(5-3-1)19(6-9-26-15-22-14-24-26)27-10-8-23-20(27)18-12-17-13-21-7-11-28(17)25-18/h1-5,8,10,12,14-15,19,21H,6-7,9,11,13H2
• InChIKey: GACFSPRRAZGBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-phenyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[3-phenyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 2-{1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-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): -0.7593799
• LogD (pH = 7.4): 1.0429847
• Log P: 1.6110187
• 摩尔折射率: 140.0137 cm^3
• 极化性: 40.943115 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.9
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6