5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole

• ChemBase编号: 333458
• 分子式: C15H13ClN4O2
• 平均质量: 316.74232
• 单一同位素质量: 316.07270336
• SMILES: c1(c2n(cc(c2)Cl)C)n(ncn1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1cn(c(c1)c1ncnn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H13ClN4O2/c1-19-8-10(16)6-12(19)15-17-9-18-20(15)11-2-3-13-14(7-11)22-5-4-21-13/h2-3,6-9H,4-5H2,1H3
• InChIKey: MKVLIBDKNZDANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1-methylpyrrol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole
• 别名: 5-(4-chloro-1-methyl-1H-pyrrol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.738036
• LogD (pH = 7.4): 2.7380533
• Log P: 2.7380533
• 摩尔折射率: 93.9906 cm^3
• 极化性: 32.45138 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.94
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 2