1-[4-(difluoromethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 641328
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: c1(c2n(c3ccc(OC(F)F)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: FC(Oc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2)F
• InChI: InChI=1S/C17H17F2N5O/c18-17(19)25-14-4-2-12(3-5-14)23-9-7-21-16(23)15-10-13-11-20-6-1-8-24(13)22-15/h2-5,7,9-10,17,20H,1,6,8,11H2
• InChIKey: YWVBPHOCNUISPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[4-(difluoromethoxy)phenyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32717624
• LogD (pH = 7.4): 1.2629297
• Log P: 2.7107627
• 摩尔折射率: 120.1334 cm^3
• 极化性: 34.510677 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.25
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4