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

• ChemBase编号: 751915
• 分子式: C20H21ClFN5OS
• 平均质量: 433.9300432
• 单一同位素质量: 433.11393722
• SMILES: n1(c(nnc1CCNC(=O)Cc1cn(cc1)C)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C20H21ClFN5OS/c1-14(21)13-29-20-25-24-18(27(20)17-5-3-16(22)4-6-17)7-9-23-19(28)11-15-8-10-26(2)12-15/h3-6,8,10,12H,1,7,9,11,13H2,2H3,(H,23,28)
• InChIKey: NLEGGOIJUGLVQR-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-(1-methyl-1H-pyrrol-3-yl)acetamide
• 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-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.378719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3321235
• LogD (pH = 7.4): 3.332149
• Log P: 3.3321495
• 摩尔折射率: 127.0743 cm^3
• 极化性: 44.03541 Å^3
• 极化表面积: 64.74 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: 2.2
• LOG S: -7.07
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9