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

• ChemBase编号: 634187
• 分子式: C18H17F2N5
• 平均质量: 341.3578864
• 单一同位素质量: 341.14520201
• SMILES: C1(n2c(c3nn4c(c3)CNCC4)ncc2)(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)n1ccnc1c1nn2c(c1)CNCC2)F
• InChI: InChI=1S/C18H17F2N5/c19-12-1-2-15(20)14(9-12)18(3-4-18)24-7-6-22-17(24)16-10-13-11-21-5-8-25(13)23-16/h1-2,6-7,9-10,21H,3-5,8,11H2
• InChIKey: HOJCRYIOOCBJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)cyclopropyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(2,5-difluorophenyl)cyclopropyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[1-(2,5-difluorophenyl)cyclopropyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2571552
• LogD (pH = 7.4): 2.0550377
• Log P: 2.6229677
• 摩尔折射率: 110.8452 cm^3
• 极化性: 34.122616 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.15
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3