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

• ChemBase编号: 398732
• 分子式: C18H19F3N6O
• 平均质量: 392.3782696
• 单一同位素质量: 392.15724392
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C18H19F3N6O/c1-13(6-9-26-8-3-7-22-26)23-17(28)16-12-27(25-24-16)11-14-4-2-5-15(10-14)18(19,20)21/h2-5,7-8,10,12-13H,6,9,11H2,1H3,(H,23,28)
• InChIKey: CXIUARVBHJTHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7886977
• LogD (pH = 7.4): 2.7888181
• Log P: 2.788834
• 摩尔折射率: 119.7844 cm^3
• 极化性: 35.400486 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.06
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7