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

• ChemBase编号: 544337
• 分子式: C20H24ClFN4OS
• 平均质量: 422.9471632
• 单一同位素质量: 422.13433831
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CC1CCCC1
• InChI: InChI=1S/C20H24ClFN4OS/c1-14(21)13-28-20-25-24-18(26(20)17-8-6-16(22)7-9-17)10-11-23-19(27)12-15-4-2-3-5-15/h6-9,15H,1-5,10-13H2,(H,23,27)
• InChIKey: WDTXCNHHJVGDEU-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)-2-cyclopentylacetamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-2-cyclopentylacetamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 14.471955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0517583
• LogD (pH = 7.4): 4.051784
• Log P: 4.0517845
• 摩尔折射率: 123.8732 cm^3
• 极化性: 43.44808 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -7.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9