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

• ChemBase编号: 845313
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: CCc1c(C(=O)NCc2cnn(c2C)C)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C22H33N5O2/c1-5-19-21(22(29)23-14-18-15-24-25(4)17(18)3)20(28)13-16(2)27(19)12-11-26-9-7-6-8-10-26/h13,15H,5-12,14H2,1-4H3,(H,23,29)
• InChIKey: DLPBEXKJDWLKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 15.140343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84646815
• LogD (pH = 7.4): 0.9278013
• Log P: 1.8083491
• 摩尔折射率: 130.6933 cm^3
• 极化性: 43.96868 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.24
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6