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

• ChemBase编号: 416011
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)C1CCC1)C)C
• Canonical SMILES: CC(c1nnc(n1C)SCCOc1ccc(cc1)F)NC(=O)C1CCC1
• InChI: InChI=1S/C18H23FN4O2S/c1-12(20-17(24)13-4-3-5-13)16-21-22-18(23(16)2)26-11-10-25-15-8-6-14(19)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,20,24)
• InChIKey: FXBWNHIFKICAEO-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]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.584726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7684178
• LogD (pH = 7.4): 2.7684412
• Log P: 2.768444
• 摩尔折射率: 101.068 cm^3
• 极化性: 38.132023 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: 1.39
• LOG S: -5.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8