N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 542539
• 分子式: C16H15F3N6S
• 平均质量: 380.3907096
• 单一同位素质量: 380.10310017
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: Cn1ccnc1SCCNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6S/c1-25-7-5-21-15(25)26-8-6-20-14-23-13(10-22-24-14)11-3-2-4-12(9-11)16(17,18)19/h2-5,7,9-10H,6,8H2,1H3,(H,20,23,24)
• InChIKey: QIOQSBDTSNWBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.591383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9144053
• LogD (pH = 7.4): 3.0892742
• Log P: 3.0921624
• 摩尔折射率: 97.8392 cm^3
• 极化性: 35.700195 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.22
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6