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

• ChemBase编号: 555990
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)Cc1cn(cc1)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(NC(=O)Cc1ccn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c1-30-14-13-21(17-30)16-24(32)27-23(15-19-7-5-4-6-8-19)25-28-29-26(31(25)2)34-18-20-9-11-22(33-3)12-10-20/h4-14,17,23H,15-16,18H2,1-3H3,(H,27,32)
• InChIKey: NLKPNXROTIMPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(4-methoxyphenyl)methyl]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-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-(1-{5-[(4-methoxybenzyl)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: 12.752451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2742386
• LogD (pH = 7.4): 4.2742615
• Log P: 4.2742634
• 摩尔折射率: 138.2174 cm^3
• 极化性: 52.27391 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -6.95
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 9