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

• ChemBase编号: 606425
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1cn(nc1)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N7/c1-2-5-18(6-3-1)28-16-17(14-24-28)7-11-26-12-9-23-21(26)20-13-19-15-22-8-4-10-27(19)25-20/h1-3,5-6,9,12-14,16,22H,4,7-8,10-11,15H2
• InChIKey: UMZWWWZHUSYTEN-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(1-phenylpyrazol-4-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-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): -0.704309
• LogD (pH = 7.4): 0.93331313
• Log P: 2.3826702
• 摩尔折射率: 131.2937 cm^3
• 极化性: 42.517673 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: 0.87
• LOG S: -1.66
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5