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

• ChemBase编号: 528409
• 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)CCN1CCCCC1)CC)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CCc1c(C(=O)NCCn2nc(cc2C)C)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C23H35N5O2/c1-5-20-22(23(30)24-9-12-28-19(4)15-17(2)25-28)21(29)16-18(3)27(20)14-13-26-10-7-6-8-11-26/h15-16H,5-14H2,1-4H3,(H,24,30)
• InChIKey: AVCJEUQIRXCZRB-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-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.310348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6405902
• LogD (pH = 7.4): 1.1363846
• Log P: 2.016967
• 摩尔折射率: 134.7612 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: 1.61
• LOG S: -4.54
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7