1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 530481
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1n(c(nc1C1COCC1)CCc1c(ncs1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1C1Cc2c(C1)cccc2)C1COCC1
• InChI: InChI=1S/C21H24N4OS/c1-14-19(27-13-22-14)6-7-20-23-21(17-8-9-26-12-17)24-25(20)18-10-15-4-2-3-5-16(15)11-18/h2-5,13,17-18H,6-12H2,1H3
• InChIKey: LDAULCBCMMOSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.668749
• LogD (pH = 7.4): 3.6708171
• Log P: 3.6708436
• 摩尔折射率: 118.6046 cm^3
• 极化性: 40.31456 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5