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

• ChemBase编号: 748817
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C17H22F3N5O/c1-23(2)8-5-9-24(3)16(26)15-12-25(22-21-15)11-13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12H,5,8-9,11H2,1-3H3
• InChIKey: PQKMWDZHACGJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-N-methyl-1-[3-(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): -0.93872404
• LogD (pH = 7.4): 0.49271747
• Log P: 2.3849986
• 摩尔折射率: 105.289 cm^3
• 极化性: 34.15069 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8