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

• ChemBase编号: 316806
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H16FN5O2/c1-22-9-11(8-19-22)7-18-16(23)15-6-13(20-21-15)10-24-14-4-2-3-12(17)5-14/h2-6,8-9H,7,10H2,1H3,(H,18,23)(H,20,21)
• InChIKey: WQVCZFFWUJRDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5192482
• LogD (pH = 7.4): 1.5112271
• Log P: 1.5194346
• 摩尔折射率: 98.0342 cm^3
• 极化性: 31.838673 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -5.33
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6