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

• ChemBase编号: 714037
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c([nH]nc1C)SCC(=O)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H23N5OS/c1-4-21(14-7-5-6-12(2)10-14)9-8-17-15(22)11-23-16-18-13(3)19-20-16/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: ACPNQIIYPSPIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3090105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8205843
• LogD (pH = 7.4): 2.9141932
• Log P: 2.9653614
• 摩尔折射率: 97.0346 cm^3
• 极化性: 35.849197 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.48
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8