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

• ChemBase编号: 375564
• 分子式: C20H26F3N5O2
• 平均质量: 425.4479496
• 单一同位素质量: 425.20385976
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CCCCN1CCOCC1
• InChI: InChI=1S/C20H26F3N5O2/c1-26(7-2-3-8-27-9-11-30-12-10-27)19(29)18-15-28(25-24-18)14-16-5-4-6-17(13-16)20(21,22)23/h4-6,13,15H,2-3,7-12,14H2,1H3
• InChIKey: CACDZLORZWAYIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85871226
• LogD (pH = 7.4): 2.4175234
• Log P: 2.6838608
• 摩尔折射率: 119.0081 cm^3
• 极化性: 39.65782 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.81
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8