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

• ChemBase编号: 742385
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: n1(c(nnc1CCNC(=O)C(C)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C(C)C)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C19H25FN4O2S/c1-13(2)18(25)21-10-9-17-22-23-19(27-12-14-6-5-11-26-14)24(17)16-8-4-3-7-15(16)20/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,21,25)
• InChIKey: CDVOYHVUDYJYQJ-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}-2-methylpropanamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-2-methylpropanamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.757616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.888322
• LogD (pH = 7.4): 2.8883474
• Log P: 2.8883476
• 摩尔折射率: 116.2741 cm^3
• 极化性: 40.719917 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: 1.05
• LOG S: -5.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7