N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide

• ChemBase编号: 821654
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCn1nc(nn1)c1ccccc1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-12-10-13(2)23(16(25)11-12)19-15(24)8-9-22-20-17(18-21-22)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)
• InChIKey: YUQGKNGQJLQMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanamide
• 别名: N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-3-(5-phenyl-2H-tetrazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.903914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.240402
• LogD (pH = 7.4): 2.239176
• Log P: 2.2404177
• 摩尔折射率: 117.7888 cm^3
• 极化性: 35.294437 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.37
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5