4,6-dimethyl-2-oxo-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 510136
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-14(2)22-18(25)17(13)19(26)23-16(15-6-4-3-5-7-15)8-9-24-12-20-11-21-24/h3-7,10-12,16H,8-9H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: NNBVUIKLBYCRBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85328746
• LogD (pH = 7.4): 0.85344106
• Log P: 0.8535336
• 摩尔折射率: 112.2543 cm^3
• 极化性: 37.315376 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -4.75
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6