N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 570164
• 分子式: C16H12F3N7S
• 平均质量: 391.3735896
• 单一同位素质量: 391.08269908
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N7S/c1-9-25-26-8-12(22-15(26)27-9)6-20-14-23-13(7-21-24-14)10-3-2-4-11(5-10)16(17,18)19/h2-5,7-8H,6H2,1H3,(H,20,23,24)
• InChIKey: AEQZPPIYANEEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.888743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8691046
• LogD (pH = 7.4): 2.8708787
• Log P: 2.870915
• 摩尔折射率: 117.5455 cm^3
• 极化性: 34.862904 Å^3
• 极化表面积: 80.89 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.09
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 4