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

• ChemBase编号: 438827
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)C1CC1)C)C
• Canonical SMILES: CC(c1nnc(n1C)SCCOc1ccc(cc1)F)NC(=O)C1CC1
• InChI: InChI=1S/C17H21FN4O2S/c1-11(19-16(23)12-3-4-12)15-20-21-17(22(15)2)25-10-9-24-14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,23)
• InChIKey: KQPAQGWXNCAECP-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]cyclopropanecarboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropanecarboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.506379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3238492
• LogD (pH = 7.4): 2.323872
• Log P: 2.3238754
• 摩尔折射率: 96.467 cm^3
• 极化性: 36.301006 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: 0.83
• LOG S: -5.18
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8