[(5-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 631018
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H17ClN4S/c1-20(2)8-12-7-16(22-11-12)15-10-21(19-18-15)9-13-5-3-4-6-14(13)17/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: JABVROYGPOKXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2-chlorophenyl)methyl]-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]-3-thienyl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3040631
• LogD (pH = 7.4): 3.068485
• Log P: 4.1003685
• 摩尔折射率: 102.9326 cm^3
• 极化性: 36.147415 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5