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

• ChemBase编号: 512193
• 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)COc1cc(F)ccc1)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H18FN5O2/c1-10-15(11(2)21-20-10)8-19-17(24)16-7-13(22-23-16)9-25-14-5-3-4-12(18)6-14/h3-7H,8-9H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: PWRKHNLROSLYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108448
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7237579
• LogD (pH = 7.4): 1.7184465
• Log P: 1.72669
• 摩尔折射率: 92.5594 cm^3
• 极化性: 33.591892 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 2.3
• LOG S: -5.43
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6