N-[5-(morpholin-4-yl)pentyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 375206
• 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)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCCCCN1CCOCC1
• InChI: InChI=1S/C20H26F3N5O2/c21-20(22,23)17-6-4-5-16(13-17)14-28-15-18(25-26-28)19(29)24-7-2-1-3-8-27-9-11-30-12-10-27/h4-6,13,15H,1-3,7-12,14H2,(H,24,29)
• InChIKey: LJAMKVRUDFGGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(morpholin-4-yl)pentyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[5-(morpholin-4-yl)pentyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[5-(4-morpholinyl)pentyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70123535
• LogD (pH = 7.4): 2.4129744
• Log P: 2.9047534
• 摩尔折射率: 118.7124 cm^3
• 极化性: 39.657917 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.72
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9