4,6-dimethyl-2-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 731471
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H16N6O2/c1-10-8-11(2)18-16(24)14(10)15(23)17-9-13-19-20-21-22(13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,17,23)(H,18,24)
• InChIKey: DCCKSPWKPYBARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.02586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30133507
• LogD (pH = 7.4): 0.30124527
• Log P: 0.30133632
• 摩尔折射率: 91.8141 cm^3
• 极化性: 33.45544 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.23
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4