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

• ChemBase编号: 666117
• 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)COc1cc(OC)ccc1)C(=O)NC1CNCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1CCCNC1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-5-2-6-15(9-14)24-11-13-8-16(21-20-13)17(22)19-12-4-3-7-18-10-12/h2,5-6,8-9,12,18H,3-4,7,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SLUWPNJRPBUJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0075166
• LogD (pH = 7.4): -0.9264397
• Log P: 0.44793287
• 摩尔折射率: 90.7006 cm^3
• 极化性: 34.630577 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: 0.04
• LOG S: -2.95
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6