5-(2-fluorophenoxymethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 489392
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CCc1c[nH]nc1
• InChI: InChI=1S/C17H18FN5O2/c1-23(7-6-12-9-19-20-10-12)17(24)15-8-13(21-22-15)11-25-16-5-3-2-4-14(16)18/h2-5,8-10H,6-7,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: YXMWTNUFMXJHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9079427
• LogD (pH = 7.4): 1.907226
• Log P: 1.9080958
• 摩尔折射率: 92.4699 cm^3
• 极化性: 33.74535 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.18
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7