2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 521805
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(C)cccc1)C(CO)CC)N
• Canonical SMILES: CCC(N(C(=O)CSc1[nH]nc(n1)N)Cc1ccccc1C)CO
• InChI: InChI=1S/C16H23N5O2S/c1-3-13(9-22)21(8-12-7-5-4-6-11(12)2)14(23)10-24-16-18-15(17)19-20-16/h4-7,13,22H,3,8-10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: FVAOEIOAAKPXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.4487295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0471554
• LogD (pH = 7.4): 2.047148
• Log P: 2.0471861
• 摩尔折射率: 98.5348 cm^3
• 极化性: 36.5558 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.78
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 8