5-(2-fluorophenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 633541
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-2-9-24-10-7-14(8-11-24)21-19(25)17-12-15(22-23-17)13-26-18-6-4-3-5-16(18)20/h3-6,12,14H,2,7-11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: CJJFREBTKCPTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94696975
• LogD (pH = 7.4): 0.6268462
• Log P: 1.8100723
• 摩尔折射率: 99.2419 cm^3
• 极化性: 37.30294 Å^3
• 极化表面积: 70.25 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: 1.18
• LOG S: -2.84
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7