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

• ChemBase编号: 818686
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c1(c2n(c3c(cc(cc3)F)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc(c(c1)C)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H18FN5/c1-12-9-13(18)3-4-16(12)22-8-6-20-17(22)15-10-14-11-19-5-2-7-23(14)21-15/h3-4,6,8-10,19H,2,5,7,11H2,1H3
• InChIKey: ZAIKVEJSZCRSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(4-fluoro-2-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(4-fluoro-2-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4399258
• LogD (pH = 7.4): 1.1499711
• Log P: 2.597799
• 摩尔折射率: 118.9189 cm^3
• 极化性: 33.99122 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.35
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2