1-tert-butyl-3-(furan-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 576369
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(nc(n1C(C)(C)C)CCc1c(ncs1)C)c1occc1
• Canonical SMILES: Cc1ncsc1CCc1nc(nn1C(C)(C)C)c1ccco1
• InChI: InChI=1S/C16H20N4OS/c1-11-13(22-10-17-11)7-8-14-18-15(12-6-5-9-21-12)19-20(14)16(2,3)4/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: YGPAMJBNOUKNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(furan-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(furan-2-yl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-(2-furyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3605409
• LogD (pH = 7.4): 3.3622854
• Log P: 3.3623078
• 摩尔折射率: 109.2447 cm^3
• 极化性: 33.355625 Å^3
• 极化表面积: 56.74 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: 2.73
• LOG S: -3.84
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5