N-ethyl-5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 665417
• 分子式: C15H16FN5S
• 平均质量: 317.3844432
• 单一同位素质量: 317.11104476
• SMILES: c1(c2n(ncn2)Cc2ccc(F)cc2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)c1ncnn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C15H16FN5S/c1-3-17-15-20-10(2)13(22-15)14-18-9-19-21(14)8-11-4-6-12(16)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,17,20)
• InChIKey: RSUOQLOMKYLFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-5-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• 别名: N-ethyl-5-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.751866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9066374
• LogD (pH = 7.4): 2.9072292
• Log P: 2.9072366
• 摩尔折射率: 108.0658 cm^3
• 极化性: 31.930153 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.76
• LOG S: -3.87
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5