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

• ChemBase编号: 742769
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)Cc1cn(cc1)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1)Cc1ccn(c1)C
• InChI: InChI=1S/C25H33N5OS/c1-29-14-13-21(17-29)16-23(31)26-22(15-19-9-5-3-6-10-19)24-27-28-25(30(24)2)32-18-20-11-7-4-8-12-20/h3,5-6,9-10,13-14,17,20,22H,4,7-8,11-12,15-16,18H2,1-2H3,(H,26,31)
• InChIKey: IWSCSUNGUMJESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(cyclohexylmethyl)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-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-(1-{5-[(cyclohexylmethyl)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: 12.914419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8217187
• LogD (pH = 7.4): 4.821743
• Log P: 4.821745
• 摩尔折射率: 132.8866 cm^3
• 极化性: 50.485256 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: 3.03
• LOG S: -7.43
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9