1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1H-imidazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 501297
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(n(nc(n1)C)Cc1cc2c(OCO2)cc1)Cn1cncc1
• Canonical SMILES: Cc1nn(c(n1)Cn1cncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N5O2/c1-11-17-15(8-19-5-4-16-9-19)20(18-11)7-12-2-3-13-14(6-12)22-10-21-13/h2-6,9H,7-8,10H2,1H3
• InChIKey: AIUPIZXNLMFIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1H-imidazol-1-ylmethyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(imidazol-1-ylmethyl)-3-methyl-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-5-(1H-imidazol-1-ylmethyl)-3-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): 0.9002212
• LogD (pH = 7.4): 1.4729271
• Log P: 1.54012
• 摩尔折射率: 90.9305 cm^3
• 极化性: 30.037474 Å^3
• 极化表面积: 66.99 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: 1.05
• LOG S: -2.27
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 4