4-[(benzyloxy)methyl]-1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 638435
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(sc(nc1C)C)Cn1nnc(c1)COCc1ccccc1
• Canonical SMILES: Cc1nc(c(s1)Cn1nnc(c1)COCc1ccccc1)C
• InChI: InChI=1S/C16H18N4OS/c1-12-16(22-13(2)17-12)9-20-8-15(18-19-20)11-21-10-14-6-4-3-5-7-14/h3-8H,9-11H2,1-2H3
• InChIKey: OVGATQSZBRTFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[(benzyloxy)methyl]-1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole
• 别名: 4-[(benzyloxy)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4682748
• LogD (pH = 7.4): 2.4720438
• Log P: 2.472092
• 摩尔折射率: 97.6132 cm^3
• 极化性: 32.878487 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.59
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6