2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2,6-difluoro-3-methoxyphenyl)methyl]acetamide

• ChemBase编号: 644368
• 分子式: C18H24F2N4O3
• 平均质量: 382.4049664
• 单一同位素质量: 382.18164709
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C18H24F2N4O3/c1-4-6-7-15-22-24(18(26)23(15)5-2)11-16(25)21-10-12-13(19)8-9-14(27-3)17(12)20/h8-9H,4-7,10-11H2,1-3H3,(H,21,25)
• InChIKey: MHKGQAUQCLZRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2,6-difluoro-3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2,6-difluoro-3-methoxyphenyl)methyl]acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(2,6-difluoro-3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.832763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5808973
• LogD (pH = 7.4): 2.580897
• Log P: 2.5808973
• 摩尔折射率: 95.8486 cm^3
• 极化性: 36.149136 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.8
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 9