N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 686619
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC(c1c(nc(nc1)N(C1CCCCC1)C)C)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C18H26N6O2/c1-11(20-17(26)15-9-16(25)23-22-15)14-10-19-18(21-12(14)2)24(3)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,20,26)(H2,22,23,25)
• InChIKey: XZUYFJKPCHRSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.987662
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.593727
• LogD (pH = 7.4): -0.028148184
• Log P: 0.91797996
• 摩尔折射率: 111.3418 cm^3
• 极化性: 37.269176 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5