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

• ChemBase编号: 455998
• 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)NCc1c(n(nc1C)C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1nn(c(c1CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C)C
• InChI: InChI=1S/C27H39N5O4/c1-18-22(19(2)31(3)30-18)14-28-26(34)23-16-32(15-21-12-9-13-36-21)17-24(25(23)33)27(35)29-20-10-7-5-4-6-8-11-20/h16-17,20-21H,4-15H2,1-3H3,(H,28,34)(H,29,35)
• InChIKey: URJMZCGRUXHLFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.619671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2529354
• LogD (pH = 7.4): 2.254988
• Log P: 2.2550142
• 摩尔折射率: 150.2256 cm^3
• 极化性: 52.771572 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: 1.24
• LOG S: -7.35
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 7