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

• ChemBase编号: 397713
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2cnn(c2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-21-16(9-17(24)22-13)7-8-19-18(25)15-10-20-23(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,25)(H,21,22,24)
• InChIKey: OEUGEQYKGZBJRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.0591817
• LogD (pH = 7.4): 2.0591953
• Log P: 2.0592062
• 摩尔折射率: 105.922 cm^3
• 极化性: 35.202797 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.99181
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.43
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2