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

• ChemBase编号: 674574
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1cn(nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7/c1-2-4-17(5-3-1)27-15-16(13-23-27)6-9-25-10-8-22-20(25)19-12-18-14-21-7-11-26(18)24-19/h1-5,8,10,12-13,15,21H,6-7,9,11,14H2
• InChIKey: GYGGXESACQBVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(1-phenylpyrazol-4-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(1-phenyl-1H-pyrazol-4-yl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05891138
• LogD (pH = 7.4): 1.7544161
• Log P: 2.3227103
• 摩尔折射率: 126.4283 cm^3
• 极化性: 40.67302 Å^3
• 极化表面积: 65.49 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: 0.48
• LOG S: -1.22
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5