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

• ChemBase编号: 731026
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c2n(ncn2)c2cc3c(OCCO3)cc2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1ncnn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H21N5O3/c1-3-24-7-6-22-15(10-13(2)21-22)18-19-12-20-23(18)14-4-5-16-17(11-14)26-9-8-25-16/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: HJQMLFLDWNWYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-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): 1.699311
• LogD (pH = 7.4): 1.6995088
• Log P: 1.6995113
• 摩尔折射率: 118.8173 cm^3
• 极化性: 37.654366 Å^3
• 极化表面积: 76.22 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: 2.18
• LOG S: -3.65
• 极化表面积: 76.22 Å^2
• 可自由旋转的化学键: 6