methyl 4-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)butanoate

• ChemBase编号: 313842
• 分子式: C15H16F2N4O3
• 平均质量: 338.3093464
• 单一同位素质量: 338.11904683
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C15H16F2N4O3/c1-24-14(22)6-3-7-18-15(23)13-9-21(20-19-13)8-10-11(16)4-2-5-12(10)17/h2,4-5,9H,3,6-8H2,1H3,(H,18,23)
• InChIKey: RBGXMWIDMPDRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)butanoate
• IUPAC传统名: methyl 4-({1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)butanoate
• 别名: methyl 4-({[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 11.722424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6398246
• LogD (pH = 7.4): 1.6398067
• Log P: 1.639825
• 摩尔折射率: 92.275 cm^3
• 极化性: 30.031916 Å^3
• 极化表面积: 86.11 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: 1
• Log P: 1.44
• LOG S: -4.42
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7