N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 428929
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(n(nc(c1)C)C)CN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cc(nn1C)C)C
• InChI: InChI=1S/C15H20N4O3/c1-11-8-12(18(3)16-11)9-17(2)14(20)10-19-7-5-6-13(22-4)15(19)21/h5-8H,9-10H2,1-4H3
• InChIKey: WGNOLTSYFFXOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.265068
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5722079
• LogD (pH = 7.4): -0.5713724
• Log P: -0.5713617
• 摩尔折射率: 95.3458 cm^3
• 极化性: 31.01469 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.56
• LOG S: -2.25
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5