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

• ChemBase编号: 512266
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(c1occc1)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CC(n1cc(C(=O)N(Cc2ccc(cc2)n2cccn2)C)c(=O)c(c1)C(=O)NC(c1ccco1)C)C
• InChI: InChI=1S/C27H29N5O4/c1-18(2)31-16-22(26(34)29-19(3)24-7-5-14-36-24)25(33)23(17-31)27(35)30(4)15-20-8-10-21(11-9-20)32-13-6-12-28-32/h5-14,16-19H,15H2,1-4H3,(H,29,34)
• InChIKey: USOSFGBEDSUPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.766377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6733406
• LogD (pH = 7.4): 2.6733956
• Log P: 2.673398
• 摩尔折射率: 136.9582 cm^3
• 极化性: 52.059658 Å^3
• 极化表面积: 100.68 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: 1
• Log P: 1.55
• LOG S: -6.79
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 7