2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 860956
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1[nH]c(cn1)SCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCSc1cnn[nH]1)C
• InChI: InChI=1S/C15H21N5OS/c1-11-5-4-6-12(9-11)14(20(2)3)15(21)16-7-8-22-13-10-17-19-18-13/h4-6,9-10,14H,7-8H2,1-3H3,(H,16,21)(H,17,18,19)
• InChIKey: KAPPRIPKKUYXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.775013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14010517
• LogD (pH = 7.4): 1.2190192
• Log P: 1.10093
• 摩尔折射率: 90.5395 cm^3
• 极化性: 34.457905 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7