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

• ChemBase编号: 590990
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nnc1CNC(=O)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN(C)C)nnc1CNC(=O)C
• InChI: InChI=1S/C16H23N5O2S/c1-12(22)17-11-15-18-19-16(24-9-8-20(2)3)21(15)13-6-5-7-14(10-13)23-4/h5-7,10H,8-9,11H2,1-4H3,(H,17,22)
• InChIKey: NZFHWXCGZRGIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.473905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0885515
• LogD (pH = 7.4): -0.32408687
• Log P: 0.7074951
• 摩尔折射率: 108.3845 cm^3
• 极化性: 37.7496 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6