1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole

• ChemBase编号: 553726
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1nc(cn1Cc1nc(cs1)C(C)(C)C)C1CC=CCC1
• Canonical SMILES: CC(c1csc(n1)Cn1nnc(c1)C1CCC=CC1)(C)C
• InChI: InChI=1S/C16H22N4S/c1-16(2,3)14-11-21-15(17-14)10-20-9-13(18-19-20)12-7-5-4-6-8-12/h4-5,9,11-12H,6-8,10H2,1-3H3
• InChIKey: YAQTXEKLTOWMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2901535
• LogD (pH = 7.4): 4.290515
• Log P: 4.2905197
• 摩尔折射率: 97.6706 cm^3
• 极化性: 32.673054 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.06
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4