N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 606526
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C17H24N4O2/c1-6-21-13(5)14(12(4)20-21)7-8-18-16(22)15-9-10(2)11(3)19-17(15)23/h9H,6-8H2,1-5H3,(H,18,22)(H,19,23)
• InChIKey: RNRQMJFGUAZHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59266925
• LogD (pH = 7.4): 0.59488094
• Log P: 0.5950062
• 摩尔折射率: 103.7004 cm^3
• 极化性: 33.891685 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5