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

• ChemBase编号: 367193
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1C)SCCN(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-20(2)9-10-24-16-19-18-14(21(16)3)11-17-15(22)12-5-7-13(23-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,17,22)
• InChIKey: NODMLSSFTZUPBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9141601
• LogD (pH = 7.4): -0.15269174
• Log P: 0.9037111
• 摩尔折射率: 98.9581 cm^3
• 极化性: 36.788513 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: 0.13
• LOG S: -3.29
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6