N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 857683
• 分子式: C22H19F3N6O
• 平均质量: 440.4210696
• 单一同位素质量: 440.15724392
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H19F3N6O/c1-29(13-16-7-9-18(10-8-16)31-12-4-11-26-31)21(32)20-15-30(28-27-20)14-17-5-2-3-6-19(17)22(23,24)25/h2-12,15H,13-14H2,1H3
• InChIKey: DYGLOOYQTXOVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1166286
• LogD (pH = 7.4): 4.1166854
• Log P: 4.116686
• 摩尔折射率: 125.3788 cm^3
• 极化性: 41.844334 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.81
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6