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

• ChemBase编号: 559125
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1)C1CCCC1
• InChI: InChI=1S/C24H27N5O3/c1-2-25-23(31)20-15-28(18-6-3-4-7-18)16-21(22(20)30)24(32)26-14-17-8-10-19(11-9-17)29-13-5-12-27-29/h5,8-13,15-16,18H,2-4,6-7,14H2,1H3,(H,25,31)(H,26,32)
• InChIKey: LNGHSICVDAMVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1864967
• LogD (pH = 7.4): 2.1865535
• Log P: 2.1865542
• 摩尔折射率: 122.6336 cm^3
• 极化性: 46.7129 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -7.31
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6