[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})methylamine

• ChemBase编号: 400456
• 分子式: C16H18FN5S
• 平均质量: 331.4110232
• 单一同位素质量: 331.12669482
• SMILES: c1(n(cnn1)CC)CN(Cc1nc(cs1)c1ccc(cc1)F)C
• Canonical SMILES: CCn1cnnc1CN(Cc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H18FN5S/c1-3-22-11-18-20-15(22)8-21(2)9-16-19-14(10-23-16)12-4-6-13(17)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: GSOUXICIBBQLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl]({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl})methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9753888
• LogD (pH = 7.4): 2.1193986
• Log P: 2.1215813
• 摩尔折射率: 90.8726 cm^3
• 极化性: 34.884148 Å^3
• 极化表面积: 46.84 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: 3.16
• LOG S: -3.31
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6