3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 626839
• 分子式: C10H8ClF3N4O
• 平均质量: 292.6449296
• 单一同位素质量: 292.03387324
• SMILES: C(c1cc(c(nc1)NCc1nnc(o1)C)Cl)(F)(F)F
• Canonical SMILES: Cc1nnc(o1)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H8ClF3N4O/c1-5-17-18-8(19-5)4-16-9-7(11)2-6(3-15-9)10(12,13)14/h2-3H,4H2,1H3,(H,15,16)
• InChIKey: KNBUBMGPZOZEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: 3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• 别名: 3-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.241001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2009592
• LogD (pH = 7.4): 1.2067716
• Log P: 1.2068462
• 摩尔折射率: 64.4928 cm^3
• 极化性: 22.29507 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.19
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4