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

• ChemBase编号: 582429
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C19H19FN4O2/c1-13-5-4-8-21-18(13)11-24(2)19(25)17-10-15(22-23-17)12-26-16-7-3-6-14(20)9-16/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: WEDIIYVXXLPMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6354172
• LogD (pH = 7.4): 2.6908185
• Log P: 2.6924715
• 摩尔折射率: 96.3896 cm^3
• 极化性: 35.9191 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6