1-(cyclohexylmethyl)-N3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 693020
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C23H31N5O3/c1-2-24-22(30)18-13-28(12-15-6-4-3-5-7-15)14-19(21(18)29)23(31)25-11-17-10-20(27-26-17)16-8-9-16/h10,13-16H,2-9,11-12H2,1H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: UWYARVROXCMPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.426922
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.869181
• LogD (pH = 7.4): 1.8693017
• Log P: 1.8693036
• 摩尔折射率: 119.112 cm^3
• 极化性: 44.869038 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -7.23
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7