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

• ChemBase编号: 317093
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(c(ncn1)CSCCN1CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C(CN1CCCC1)SCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N4O2S/c1-2-6-20(5-1)7-10-24-12-17-18-13-19-21(17)14-3-4-15-16(11-14)23-9-8-22-15/h3-4,11,13H,1-2,5-10,12H2
• InChIKey: SFJKZPBVWKJDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(2-pyrrolidin-1-ylethyl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4578143
• LogD (pH = 7.4): 0.08987897
• Log P: 1.7870731
• 摩尔折射率: 97.2354 cm^3
• 极化性: 37.578632 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.22
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6