1-cyclopentyl-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: 519649
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)n1cccn1)C1CCCC1
• InChI: InChI=1S/C25H27N5O3/c1-2-12-26-24(32)21-16-29(19-6-3-4-7-19)17-22(23(21)31)25(33)27-15-18-8-10-20(11-9-18)30-14-5-13-28-30/h2,5,8-11,13-14,16-17,19H,1,3-4,6-7,12,15H2,(H,26,32)(H,27,33)
• InChIKey: CLJVRJHITHOBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-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-cyclopentyl-4-oxo-N3-(prop-2-en-1-yl)-N5-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-cyclopentyl-4-oxo-N'-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.780575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5609386
• LogD (pH = 7.4): 2.5609953
• Log P: 2.560996
• 摩尔折射率: 127.0477 cm^3
• 极化性: 48.310806 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.59
• LOG S: -7.56
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 8