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

• ChemBase编号: 451589
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)SCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5OS/c1-25-16-3-5-17(6-4-16)26-12-11-23-10-8-21-19(23)18-13-15-14-20-7-2-9-24(15)22-18/h3-6,8,10,13,20H,2,7,9,11-12,14H2,1H3
• InChIKey: WHHNAVFWTKLAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)sulfanyl]ethyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-(1-{2-[(4-methoxyphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7899207
• LogD (pH = 7.4): 0.84695756
• Log P: 2.2962985
• 摩尔折射率: 127.0787 cm^3
• 极化性: 41.065697 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.29
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6