5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 530132
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nc(n(n1)CC)Cc1cc2c(OCO2)cc1)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1Cc1ccc2c(c1)OCO2)c1csc(n1)C
• InChI: InChI=1S/C16H16N4O2S/c1-3-20-15(18-16(19-20)12-8-23-10(2)17-12)7-11-4-5-13-14(6-11)22-9-21-13/h4-6,8H,3,7,9H2,1-2H3
• InChIKey: QUANIABKGSDLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-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): 3.258738
• LogD (pH = 7.4): 3.2587903
• Log P: 3.258791
• 摩尔折射率: 108.5018 cm^3
• 极化性: 33.532898 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.06
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4