3-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 677553
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: n1(nc(nc1CC1C=CS(=O)(=O)C1)C1CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C18H19N3O4S/c22-26(23)8-5-12(11-26)9-17-19-18(13-1-2-13)20-21(17)14-3-4-15-16(10-14)25-7-6-24-15/h3-5,8,10,12-13H,1-2,6-7,9,11H2
• InChIKey: WCVVVSXCYNNJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.434536
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4685807
• LogD (pH = 7.4): 1.4686036
• Log P: 1.4686038
• 摩尔折射率: 97.0383 cm^3
• 极化性: 37.99238 Å^3
• 极化表面积: 83.31 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 4