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

• ChemBase编号: 839859
• 分子式: C21H24ClN5OS
• 平均质量: 429.96616
• 单一同位素质量: 429.13900909
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)Cc1cn(cc1)C)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C21H24ClN5OS/c1-15(22)14-29-21-25-24-20(27(21)3)18(11-16-7-5-4-6-8-16)23-19(28)12-17-9-10-26(2)13-17/h4-10,13,18H,1,11-12,14H2,2-3H3,(H,23,28)
• InChIKey: ZQXQFIAHVGJWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.327439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5195422
• LogD (pH = 7.4): 3.519562
• Log P: 3.519567
• 摩尔折射率: 121.1745 cm^3
• 极化性: 45.439484 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: 1.75
• LOG S: -6.55
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9