3-[(diethylamino)methyl]-N-(dimethyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 783169
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1nn(c(n1)C)C)CC
• InChI: InChI=1S/C16H23N5O/c1-5-21(6-2)11-13-8-7-9-14(10-13)15(22)18-16-17-12(3)20(4)19-16/h7-10H,5-6,11H2,1-4H3,(H,18,19,22)
• InChIKey: JBSDGKMPLYARHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-N-(dimethyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 3-[(diethylamino)methyl]-N-(dimethyl-1,2,4-triazol-3-yl)benzamide
• 别名: 3-[(diethylamino)methyl]-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.97353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8180388
• LogD (pH = 7.4): 0.8603527
• Log P: 2.2633345
• 摩尔折射率: 102.0956 cm^3
• 极化性: 33.120087 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6