4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-1,2,3-thiadiazole

• ChemBase编号: 736465
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)c1nnsc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)n1nc(nc1c1csnn1)C1CC1
• InChI: InChI=1S/C15H13N5O2S/c1-2-9(1)14-16-15(11-8-23-19-17-11)20(18-14)10-3-4-12-13(7-10)22-6-5-21-12/h3-4,7-9H,1-2,5-6H2
• InChIKey: TWDXWAVRTKZWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-1,2,3-thiadiazole
• 别名: 4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7449062
• LogD (pH = 7.4): 2.7449074
• Log P: 2.7449074
• 摩尔折射率: 95.6024 cm^3
• 极化性: 32.804115 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.82
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 3