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

• ChemBase编号: 549602
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H23N5OS/c1-12-5-7-13(8-6-12)15(22)17-11-14-18-19-16(21(14)4)23-10-9-20(2)3/h5-8H,9-11H2,1-4H3,(H,17,22)
• InChIKey: IMMBFBRYDNHNOP-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-methylbenzamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.055714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2430675
• LogD (pH = 7.4): 0.5184009
• Log P: 1.5748037
• 摩尔折射率: 97.5361 cm^3
• 极化性: 36.021812 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6