7-{[4-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 397682
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(SC)cc1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H24N4S/c1-13(2)17-19-18-16-8-9-20(10-11-21(16)17)12-14-4-6-15(22-3)7-5-14/h4-7,13H,8-12H2,1-3H3
• InChIKey: RVZRFVBASCBMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-isopropyl-7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49380434
• LogD (pH = 7.4): 2.253555
• Log P: 2.9173284
• 摩尔折射率: 95.7394 cm^3
• 极化性: 36.034657 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2