N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}propanamide

• ChemBase编号: 584726
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: n1(c(nnc1CCNC(=O)CC)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: CCC(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C18H23FN4O2S/c1-2-17(24)20-10-9-16-21-22-18(26-12-13-6-5-11-25-13)23(16)15-8-4-3-7-14(15)19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,24)
• InChIKey: SYGNORHMOKWFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}propanamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.74358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3453357
• LogD (pH = 7.4): 2.345361
• Log P: 2.3453615
• 摩尔折射率: 111.6996 cm^3
• 极化性: 38.88492 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -5.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7