N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 654170
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-11-2-4-12(5-3-11)16(13-6-8-18-9-7-13)20-15(23)10-14-19-17(24)22-21-14/h2-9,16H,10H2,1H3,(H,20,23)(H2,19,21,22,24)
• InChIKey: MVZFGWAIAFKOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.467487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4468484
• LogD (pH = 7.4): 1.5191056
• Log P: 1.5535657
• 摩尔折射率: 88.0083 cm^3
• 极化性: 33.555614 Å^3

Provided by Chembridge

• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -1.59