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

• ChemBase编号: 593778
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1c([nH]nc1C)C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H33N5O3/c1-14-19(15(2)26-25-14)16(3)27(4)12-17-8-9-18(21(29)24-17)20(28)23-13-22(30)10-6-5-7-11-22/h8-9,16,30H,5-7,10-13H2,1-4H3,(H,23,28)(H,24,29)(H,25,26)
• InChIKey: JRZNXXASSLOVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.167049
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0426053
• LogD (pH = 7.4): 0.46633497
• Log P: 0.69384855
• 摩尔折射率: 119.5842 cm^3
• 极化性: 44.601738 Å^3
• 极化表面积: 110.35 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: 4
• Log P: 0.24
• LOG S: -4.54
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7