2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 410890
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)CN(c1nc(ccc1C(=O)N)C(F)(F)F)C)C
• InChI: InChI=1S/C14H16F3N5O2/c1-7(2)13-20-10(21-24-13)6-22(3)12-8(11(18)23)4-5-9(19-12)14(15,16)17/h4-5,7H,6H2,1-3H3,(H2,18,23)
• InChIKey: ISZLDDBQWYOBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.554752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0215778
• LogD (pH = 7.4): 3.0216157
• Log P: 3.0216165
• 摩尔折射率: 81.7048 cm^3
• 极化性: 28.627823 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.96
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6