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

• ChemBase编号: 597279
• 分子式: C20H25FN4O2S
• 平均质量: 404.5015032
• 单一同位素质量: 404.16822528
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C20H25FN4O2S/c1-2-3-10-19(26)22-12-11-18-23-24-20(28-14-15-7-6-13-27-15)25(18)17-9-5-4-8-16(17)21/h2,4-5,8-9,15H,1,3,6-7,10-14H2,(H,22,26)
• InChIKey: KEXPZWUUEGROGH-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}pent-4-enamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}pent-4-enamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.831085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9304852
• LogD (pH = 7.4): 2.9305105
• Log P: 2.9305108
• 摩尔折射率: 120.9457 cm^3
• 极化性: 42.31081 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.89
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10