N3-cyclooctyl-N5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 822691
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1c(n(nc1)C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1c(CNC(=O)c2cn(CC3CCCO3)cc(c2=O)C(=O)NC2CCCCCCC2)cnn1C
• InChI: InChI=1S/C26H37N5O4/c1-18-19(14-28-30(18)2)13-27-25(33)22-16-31(15-21-11-8-12-35-21)17-23(24(22)32)26(34)29-20-9-6-4-3-5-7-10-20/h14,16-17,20-21H,3-13,15H2,1-2H3,(H,27,33)(H,29,34)
• InChIKey: LZPXKCYZZMGXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[(1,5-dimethylpyrazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.632131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.123404
• LogD (pH = 7.4): 2.123641
• Log P: 2.123644
• 摩尔折射率: 145.6341 cm^3
• 极化性: 51.013897 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -6.95
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 7