2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase编号: 661855
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nn1)CCC2)Cn1c(ncc1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nccn1Cc1nnc2n1CCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O2/c1-13(9-14-4-5-15-16(10-14)26-12-25-15)19-20-6-8-23(19)11-18-22-21-17-3-2-7-24(17)18/h4-6,8,10,13H,2-3,7,9,11-12H2,1H3
• InChIKey: DBTNWYQJLXTHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-({2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}methyl)-6,7-dihydro-5H-pyrrolo[2,1-c][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): 0.9817862
• LogD (pH = 7.4): 1.8005389
• Log P: 1.9391065
• 摩尔折射率: 97.3578 cm^3
• 极化性: 36.518627 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5