N3-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 680722
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccc(n2nccc2)cc1)C(=O)NC(c1occc1)C
• Canonical SMILES: CC(n1cc(C(=O)NCc2ccc(cc2)n2cccn2)c(=O)c(c1)C(=O)NC(c1ccco1)C)C
• InChI: InChI=1S/C26H27N5O4/c1-17(2)30-15-21(24(32)22(16-30)26(34)29-18(3)23-6-4-13-35-23)25(33)27-14-19-7-9-20(10-8-19)31-12-5-11-28-31/h4-13,15-18H,14H2,1-3H3,(H,27,33)(H,29,34)
• InChIKey: HMKXNRADQBBATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[1-(furan-2-yl)ethyl]-1-isopropyl-4-oxo-N5-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-[1-(2-furyl)ethyl]-1-isopropyl-4-oxo-N'-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.710854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4496646
• LogD (pH = 7.4): 2.4497194
• Log P: 2.449722
• 摩尔折射率: 132.0615 cm^3
• 极化性: 50.220737 Å^3
• 极化表面积: 109.47 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: 1.64
• LOG S: -7.61
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7