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

• ChemBase编号: 623343
• 分子式: C27H39N5O4
• 平均质量: 497.62966
• 单一同位素质量: 497.30020475
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCn1nc(cc1C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H39N5O4/c1-19-15-20(2)32(30-19)13-12-28-26(34)23-17-31(16-22-11-8-14-36-22)18-24(25(23)33)27(35)29-21-9-6-4-3-5-7-10-21/h15,17-18,21-22H,3-14,16H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: VUDJCWYTOHXOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.329282
• LogD (pH = 7.4): 2.3322244
• Log P: 2.332262
• 摩尔折射率: 149.702 cm^3
• 极化性: 52.853397 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -7.59
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 8