1-[(2-chloro-4-fluorophenyl)methyl]-N-(3-ethoxy-2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 580667
• 分子式: C15H18ClFN4O3
• 平均质量: 356.7798232
• 单一同位素质量: 356.10514636
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)O
• InChI: InChI=1S/C15H18ClFN4O3/c1-2-24-9-12(22)6-18-15(23)14-8-21(20-19-14)7-10-3-4-11(17)5-13(10)16/h3-5,8,12,22H,2,6-7,9H2,1H3,(H,18,23)
• InChIKey: FFLQVZZMWTYNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(3-ethoxy-2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(3-ethoxy-2-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-(3-ethoxy-2-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.686609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6311135
• LogD (pH = 7.4): 1.6310941
• Log P: 1.631114
• 摩尔折射率: 98.3099 cm^3
• 极化性: 32.72399 Å^3
• 极化表面积: 89.27 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: 2
• Log P: 1.11
• LOG S: -4.18
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6