3-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 791529
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2c[nH]nc2C2CCCCC2)nc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-11-20-13(9-15(23)21-11)7-8-18-17(24)14-10-19-22-16(14)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3,(H,18,24)(H,19,22)(H,20,21,23)
• InChIKey: DVQZBGRHTOXODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.330162
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4742904
• LogD (pH = 7.4): 2.4739141
• Log P: 2.474421
• 摩尔折射率: 91.8871 cm^3
• 极化性: 34.10802 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5