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

• ChemBase编号: 526317
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: C(c1cc(CN(C(=O)c2ccc(c3nc[nH]n3)cc2)C)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c1-25(10-12-3-2-4-15(9-12)18(19,20)21)17(26)14-7-5-13(6-8-14)16-22-11-23-24-16/h2-9,11H,10H2,1H3,(H,22,23,24)
• InChIKey: QIQQMUONLBQDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4405155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8159652
• LogD (pH = 7.4): 3.8121912
• Log P: 3.816057
• 摩尔折射率: 103.7887 cm^3
• 极化性: 33.672115 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5