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

• ChemBase编号: 661338
• 分子式: C16H17ClN4S
• 平均质量: 332.85098
• 单一同位素质量: 332.08624524
• SMILES: n1nc(cn1Cc1sc(cc1)Cl)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nnn(c1)Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C16H17ClN4S/c1-20(2)9-12-4-3-5-13(8-12)15-11-21(19-18-15)10-14-6-7-16(17)22-14/h3-8,11H,9-10H2,1-2H3
• InChIKey: LMMOVFKCMIJCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{1-[(5-chlorothiophen-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(3-{1-[(5-chlorothiophen-2-yl)methyl]-1,2,3-triazol-4-yl}phenyl)methyl]dimethylamine
• 别名: (3-{1-[(5-chloro-2-thienyl)methyl]-1H-1,2,3-triazol-4-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2194641
• LogD (pH = 7.4): 2.8291385
• Log P: 4.4020977
• 摩尔折射率: 102.0925 cm^3
• 极化性: 36.179943 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: 3.23
• LOG S: -3.38
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5