N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 500834
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: n1nn(cn1)CCC(=O)N(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CCn1cnnn1
• InChI: InChI=1S/C13H14F3N5O/c1-20(12(22)6-7-21-9-17-18-19-21)8-10-4-2-3-5-11(10)13(14,15)16/h2-5,9H,6-8H2,1H3
• InChIKey: MWYIXVAIYDOSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(1,2,3,4-tetrazol-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(1H-tetrazol-1-yl)-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3104388
• LogD (pH = 7.4): 1.3104389
• Log P: 1.3104389
• 摩尔折射率: 86.5205 cm^3
• 极化性: 26.66664 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5