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

• ChemBase编号: 498892
• 分子式: C20H21FN4O3S
• 平均质量: 416.4691432
• 单一同位素质量: 416.13183977
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2ccco2)nnc1SCC1CCCO1
• InChI: InChI=1S/C20H21FN4O3S/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)
• InChIKey: GYSNYDVQIRGKOR-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}furan-2-carboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}furan-2-carboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.559221
• LogD (pH = 7.4): 2.5592463
• Log P: 2.5592465
• 摩尔折射率: 120.1341 cm^3
• 极化性: 41.486374 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -6.28
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8