3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 561091
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-2-17-20-7-8-23(17)12-18-21-19(13-3-4-13)22-24(18)14-5-6-15-16(11-14)26-10-9-25-15/h5-8,11,13H,2-4,9-10,12H2,1H3
• InChIKey: GAYKPRKUYDQWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-ethylimidazol-1-yl)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-ethyl-1H-imidazol-1-yl)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): 1.7484802
• LogD (pH = 7.4): 2.6320705
• Log P: 2.8150957
• 摩尔折射率: 97.4335 cm^3
• 极化性: 37.323936 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: 2.79
• LOG S: -4.15
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5