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

• ChemBase编号: 557145
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1n[nH]c(c1)C1CC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C27H37N5O4/c33-25-22(26(34)28-14-20-13-24(31-30-20)18-10-11-18)16-32(15-21-9-6-12-36-21)17-23(25)27(35)29-19-7-4-2-1-3-5-8-19/h13,16-19,21H,1-12,14-15H2,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: FARSMNLEQMYWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298276
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5050864
• LogD (pH = 7.4): 2.505207
• Log P: 2.5052092
• 摩尔折射率: 137.0893 cm^3
• 极化性: 52.20769 Å^3
• 极化表面积: 116.42 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: 5
• 质子供体: 3
• Log P: 1.5
• LOG S: -7.8
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 8