1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 680024
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C21H23N5O2/c1-15-4-2-5-17(12-15)18-13-23-24-20(18)16-6-10-25(11-7-16)19(27)14-26-9-3-8-22-21(26)28/h2-5,8-9,12-13,16H,6-7,10-11,14H2,1H3,(H,23,24)
• InChIKey: CCLKCPKIHOAKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.284977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2736632
• LogD (pH = 7.4): 1.2737288
• Log P: 1.2737298
• 摩尔折射率: 108.2806 cm^3
• 极化性: 41.54792 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4