N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 364838
• 分子式: C19H15F3N6
• 平均质量: 384.3578096
• 单一同位素质量: 384.13102917
• SMILES: c1(nc2c([nH]1)cccc2)CN(c1nc(c2ccc(C(F)(F)F)cc2)cnn1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc(cc1)C(F)(F)F)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15F3N6/c1-28(11-17-24-14-4-2-3-5-15(14)25-17)18-26-16(10-23-27-18)12-6-8-13(9-7-12)19(20,21)22/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: OEEMGWLISBRUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.469164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7270832
• LogD (pH = 7.4): 3.8497503
• Log P: 3.8516173
• 摩尔折射率: 100.5482 cm^3
• 极化性: 38.263046 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.08
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4