1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-ylsulfanyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 524410
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(nc(n1)Cn1ncnc1)CSC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(SCc1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1)C
• InChI: InChI=1S/C17H20N6O2S/c1-12(2)26-9-17-20-16(8-22-11-18-10-19-22)21-23(17)13-3-4-14-15(7-13)25-6-5-24-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3
• InChIKey: OXYIFBSTKBXPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(propan-2-ylsulfanyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(isopropylsulfanyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(isopropylthio)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.832435
• LogD (pH = 7.4): 1.8326498
• Log P: 1.8326526
• 摩尔折射率: 112.9387 cm^3
• 极化性: 38.559464 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 6