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

• ChemBase编号: 604889
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C23H35N5O2/c1-6-20-22(23(30)24-10-12-28-18(5)13-16(3)25-28)21(29)14-17(4)27(20)15-19-9-8-11-26(19)7-2/h13-14,19H,6-12,15H2,1-5H3,(H,24,30)
• InChIKey: BHOJWRJUWPYLIM-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-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.387116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97131324
• LogD (pH = 7.4): 0.76176864
• Log P: 1.9889734
• 摩尔折射率: 134.579 cm^3
• 极化性: 45.812553 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.35
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6