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

• ChemBase编号: 481831
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2n(c3ccc(cc3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N5/c1-13-3-5-14(6-4-13)21-10-8-19-17(21)16-11-15-12-18-7-2-9-22(15)20-16/h3-6,8,10-11,18H,2,7,9,12H2,1H3
• InChIKey: ODWRLJOFEICOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(4-methylphenyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(4-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): -0.58284384
• LogD (pH = 7.4): 1.0072641
• Log P: 2.455097
• 摩尔折射率: 118.7025 cm^3
• 极化性: 34.374752 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: 2.16
• LOG S: -2.18
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2