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

• ChemBase编号: 426701
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CSCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N5S/c1-16-5-2-3-6-17(16)15-26-12-11-24-10-8-22-20(24)19-13-18-14-21-7-4-9-25(18)23-19/h2-3,5-6,8,10,13,21H,4,7,9,11-12,14-15H2,1H3
• InChIKey: ZOJACLJUQHEUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-(1-{2-[(2-methylbenzyl)thio]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12396748
• LogD (pH = 7.4): 1.7608616
• Log P: 3.210203
• 摩尔折射率: 130.3933 cm^3
• 极化性: 42.18844 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.47
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6