5-(3-fluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 530427
• 分子式: C16H14FN5O3
• 平均质量: 343.3124632
• 单一同位素质量: 343.10806755
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H14FN5O3/c17-10-2-1-3-13(4-10)25-8-12-5-14(22-21-12)16(24)18-7-11-6-15(23)20-9-19-11/h1-6,9H,7-8H2,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: CHHMLAOUSXDPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[(6-hydroxypyrimidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5403205
• LogD (pH = 7.4): 1.5321707
• Log P: 1.5404283
• 摩尔折射率: 87.5673 cm^3
• 极化性: 32.14186 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.15
• LOG S: -2.03
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6