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

• ChemBase编号: 857882
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(nc(cc1C)C)CCN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H22N4O3/c1-12-10-13(2)20(17-12)9-8-18(3)15(21)11-19-7-5-6-14(23-4)16(19)22/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: OMGKNIPXZOTZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.309092
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21753211
• LogD (pH = 7.4): -0.21459137
• Log P: -0.21455374
• 摩尔折射率: 100.0944 cm^3
• 极化性: 32.851826 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.12
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6