3-cyclopropyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 487660
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n12c(sc(n2)CCSc2cc3c(OCCO3)cc2)nnc1C1CC1
• Canonical SMILES: C(Cc1nn2c(s1)nnc2C1CC1)Sc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H16N4O2S2/c1-2-10(1)15-17-18-16-20(15)19-14(24-16)5-8-23-11-3-4-12-13(9-11)22-7-6-21-12/h3-4,9-10H,1-2,5-8H2
• InChIKey: NJRROQWBPKXDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7973282
• LogD (pH = 7.4): 2.7973304
• Log P: 2.7973304
• 摩尔折射率: 116.0697 cm^3
• 极化性: 35.56002 Å^3
• 极化表面积: 61.54 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 5