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

• ChemBase编号: 469125
• 分子式: C13H16F3N5S
• 平均质量: 331.3598496
• 单一同位素质量: 331.1078512
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSC(F)(F)F
• Canonical SMILES: FC(SCCn1ccnc1c1nn2c(c1)CNCCC2)(F)F
• InChI: InChI=1S/C13H16F3N5S/c14-13(15,16)22-7-6-20-5-3-18-12(20)11-8-10-9-17-2-1-4-21(10)19-11/h3,5,8,17H,1-2,4,6-7,9H2
• InChIKey: OLMHUFXPKBJYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{2-[(trifluoromethyl)sulfanyl]ethyl}imidazole
• 别名: 2-(1-{2-[(trifluoromethyl)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): -0.66963345
• LogD (pH = 7.4): 0.9672543
• Log P: 2.4165955
• 摩尔折射率: 100.9169 cm^3
• 极化性: 30.131077 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.85
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5