1-[(2-fluorophenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 762045
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CCCCN1CCOCC1
• InChI: InChI=1S/C19H26FN5O2/c1-23(8-4-5-9-24-10-12-27-13-11-24)19(26)18-15-25(22-21-18)14-16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: ATSQIMMOQWLAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[4-(4-morpholinyl)butyl]-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): 0.12356572
• LogD (pH = 7.4): 1.6823769
• Log P: 1.9487144
• 摩尔折射率: 113.2508 cm^3
• 极化性: 38.230732 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.83
• LOG S: -1.4
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8