5-(2-methoxyphenoxymethyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 559742
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1CCNCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCNCC1
• InChI: InChI=1S/C17H22N4O3/c1-23-15-4-2-3-5-16(15)24-11-13-10-14(21-20-13)17(22)19-12-6-8-18-9-7-12/h2-5,10,12,18H,6-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OYYRIJNVDQBMBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.060629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5067143
• LogD (pH = 7.4): -1.7852712
• Log P: -0.4222137
• 摩尔折射率: 90.9214 cm^3
• 极化性: 34.63206 Å^3
• 极化表面积: 88.27 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: 3
• Log P: 0.02
• LOG S: -2.94
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6