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

• ChemBase编号: 555096
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(c(nc1C1CC1)CCn1c(ncc1)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-2-18-21-8-10-24(18)9-7-19-22-20(14-3-4-14)23-25(19)15-5-6-16-17(13-15)27-12-11-26-16/h5-6,8,10,13-14H,2-4,7,9,11-12H2,1H3
• InChIKey: QVQGALBIOYIDME-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-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-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): 1.9272604
• LogD (pH = 7.4): 2.8038125
• Log P: 3.005876
• 摩尔折射率: 102.1329 cm^3
• 极化性: 39.085865 Å^3
• 极化表面积: 66.99 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: 2.89
• LOG S: -4.33
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6