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

• ChemBase编号: 584482
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2n(C(c3ccc(n4ncnc4)cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCC2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H20N8/c1-14(15-2-4-16(5-3-15)27-13-21-12-23-27)25-8-7-22-19(25)18-10-17-11-20-6-9-26(17)24-18/h2-5,7-8,10,12-14,20H,6,9,11H2,1H3
• InChIKey: NZZTUZUMBPJONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]phenyl}-1,2,4-triazole
• 别名: 2-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-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): -0.6065806
• LogD (pH = 7.4): 1.1960634
• Log P: 1.7641045
• 摩尔折射率: 125.2662 cm^3
• 极化性: 39.854023 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: -0.38
• LOG S: -1.8
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4