N,N-bis(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 492383
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: c1(nc(n[nH]1)c1c(C(=O)N(C(C)C)C(C)C)cccc1)C(F)(F)F
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1n[nH]c(n1)C(F)(F)F)C(C)C)C
• InChI: InChI=1S/C16H19F3N4O/c1-9(2)23(10(3)4)14(24)12-8-6-5-7-11(12)13-20-15(22-21-13)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)
• InChIKey: INEFPCPKKLKRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: N,N-diisopropyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
• 别名: N,N-diisopropyl-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• 摩尔折射率: 96.9881 cm^3
• 极化性: 31.509605 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.7266307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0107117
• LogD (pH = 7.4): 3.3321593
• Log P: 4.0350246

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.52