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

• ChemBase编号: 578853
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C18H17FN4O2/c1-12-4-3-7-20-17(12)10-21-18(24)16-9-14(22-23-16)11-25-15-6-2-5-13(19)8-15/h2-9H,10-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: SIKLAYLIYZTGCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4107943
• LogD (pH = 7.4): 2.459791
• Log P: 2.4687953
• 摩尔折射率: 91.4929 cm^3
• 极化性: 34.086216 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.16
• LOG S: -1.37
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6