1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 534839
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nc(n1)CCOC)CCc1cn(nc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COCCc1nn(c(n1)CCc1cnn(c1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N5O3/c1-23-13-14(12-20-23)3-6-19-21-18(7-8-25-2)22-24(19)15-4-5-16-17(11-15)27-10-9-26-16/h4-5,11-13H,3,6-10H2,1-2H3
• InChIKey: DOKRHPUVMMSJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 2.0090106
• LogD (pH = 7.4): 2.0093312
• Log P: 2.0093353
• 摩尔折射率: 112.9954 cm^3
• 极化性: 38.67368 Å^3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 7