1-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole

• ChemBase编号: 855441
• 分子式: C14H17F2N3OS
• 平均质量: 313.3660864
• 单一同位素质量: 313.10603962
• SMILES: n1n(cc(n1)CC(SC)C)Cc1c(c(ccc1F)OC)F
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1c(F)ccc(c1F)OC)C
• InChI: InChI=1S/C14H17F2N3OS/c1-9(21-3)6-10-7-19(18-17-10)8-11-12(15)4-5-13(20-2)14(11)16/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: QICINVVAKOGQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)propyl]-1,2,3-triazole
• 别名: 1-(2,6-difluoro-3-methoxybenzyl)-4-[2-(methylthio)propyl]-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): 3.374742
• LogD (pH = 7.4): 3.3747463
• Log P: 3.3747463
• 摩尔折射率: 90.9677 cm^3
• 极化性: 29.904778 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.74
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6