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

• ChemBase编号: 690340
• 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(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H18FN5O2/c1-22(9-12-8-19-23(2)10-12)17(24)15-7-13(20-21-15)11-25-16-6-4-3-5-14(16)18/h3-8,10H,9,11H2,1-2H3,(H,20,21)
• InChIKey: QAUSPQPPKOETFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.743018
• LogD (pH = 7.4): 1.7422305
• Log P: 1.7431107
• 摩尔折射率: 102.9309 cm^3
• 极化性: 33.666656 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.42
• LOG S: -4.1
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6