1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 446442
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(n(n1)Cc1ccccc1)COCC1OCCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)COCC1CCCO1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-14-20-17(13-26-14)19-21-18(12-24-11-16-8-5-9-25-16)23(22-19)10-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: PWXWBYKOFMKBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[(tetrahydrofuran-2-ylmethoxy)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): 3.2287402
• LogD (pH = 7.4): 3.2287796
• Log P: 3.22878
• 摩尔折射率: 122.5851 cm^3
• 极化性: 39.15355 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7