3-(dimethylamino)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 630699
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H15N5O2/c1-17(2)9-5-3-4-8(6-9)11(18)13-7-10-14-12(19)16-15-10/h3-6H,7H2,1-2H3,(H,13,18)(H2,14,15,16,19)
• InChIKey: VAXHODHTZXKQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4136095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28912857
• LogD (pH = 7.4): 0.25996193
• Log P: 0.29707664
• 摩尔折射率: 71.0682 cm^3
• 极化性: 25.910637 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.55
• LOG S: -1.95
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4