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

• ChemBase编号: 625987
• 分子式: C18H16ClFN4O2S
• 平均质量: 406.8616432
• 单一同位素质量: 406.06665267
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccco1
• InChI: InChI=1S/C18H16ClFN4O2S/c1-12(19)11-27-18-23-22-16(24(18)14-6-4-13(20)5-7-14)8-9-21-17(25)15-3-2-10-26-15/h2-7,10H,1,8-9,11H2,(H,21,25)
• InChIKey: DAHYJFHDVACBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1086447
• LogD (pH = 7.4): 3.1086702
• Log P: 3.1086705
• 摩尔折射率: 115.7583 cm^3
• 极化性: 39.437035 Å^3
• 极化表面积: 72.95 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: 2.48
• LOG S: -6.56
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8