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

• ChemBase编号: 606057
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H15F3N6O/c17-16(18,19)13-4-2-1-3-11(13)8-25-9-14(23-24-25)15(26)21-6-5-12-7-20-10-22-12/h1-4,7,9-10H,5-6,8H2,(H,20,22)(H,21,26)
• InChIKey: UJGBONYHTHEDLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2181073
• LogD (pH = 7.4): 1.9551611
• Log P: 2.007206
• 摩尔折射率: 99.2524 cm^3
• 极化性: 31.782944 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7