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

• ChemBase编号: 693676
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H19N5O2/c1-9-5-6-12(14(21)16-9)13(20)15-7-4-8-19-11(3)17-10(2)18-19/h5-6H,4,7-8H2,1-3H3,(H,15,20)(H,16,21)
• InChIKey: CTILFIAAWKTTLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37456635
• LogD (pH = 7.4): -0.3737984
• Log P: -0.3736101
• 摩尔折射率: 92.7546 cm^3
• 极化性: 29.444038 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.58
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5