N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]naphthalene-1-carboxamide

• ChemBase编号: 465175
• 分子式: C24H23FN4O2S
• 平均质量: 450.5284232
• 单一同位素质量: 450.15257522
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1c2c(ccc1)cccc2)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H23FN4O2S/c1-16(26-23(30)21-9-5-7-17-6-3-4-8-20(17)21)22-27-28-24(29(22)2)32-15-14-31-19-12-10-18(25)11-13-19/h3-13,16H,14-15H2,1-2H3,(H,26,30)
• InChIKey: ZFTADRXXUDIPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]naphthalene-1-carboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.306071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3877044
• LogD (pH = 7.4): 4.38773
• Log P: 4.3877306
• 摩尔折射率: 126.1885 cm^3
• 极化性: 48.311954 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.51
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8