1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 592168
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H25N5O4/c1-3-11-27-25(33)22-16-30(15-21-10-5-18(2)35-21)17-23(24(22)32)26(34)28-14-19-6-8-20(9-7-19)31-13-4-12-29-31/h3-10,12-13,16-17H,1,11,14-15H2,2H3,(H,27,33)(H,28,34)
• InChIKey: OSSYYQJFTRXJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-[(5-methyl-2-furyl)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: 14.422131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1905177
• LogD (pH = 7.4): 2.1905744
• Log P: 2.1905751
• 摩尔折射率: 132.7877 cm^3
• 极化性: 49.902355 Å^3
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -7.8
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9