1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 357685
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: n1(c(ncn1)CSc1n(cnn1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1cnnc1SCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H14N6O2S/c1-19-9-16-18-14(19)23-7-13-15-8-17-20(13)10-2-3-11-12(6-10)22-5-4-21-11/h2-3,6,8-9H,4-5,7H2,1H3
• InChIKey: GVNQCVHKMZRQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-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): 0.8290553
• LogD (pH = 7.4): 0.82920253
• Log P: 0.8292044
• 摩尔折射率: 88.9383 cm^3
• 极化性: 33.073563 Å^3
• 极化表面积: 79.88 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: 1.59
• LOG S: -2.97
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4