5-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 635998
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H24N4O2/c1-4-10-21-14(3)15(12-19-21)17(23)18-9-6-11-20-13(2)7-5-8-16(20)22/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,18,23)
• InChIKey: ZWMKYUKSUIWKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.770469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8853149
• LogD (pH = 7.4): 0.88535863
• Log P: 0.8853594
• 摩尔折射率: 105.0163 cm^3
• 极化性: 33.76519 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.72
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7