5-(3-methoxyphenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 545317
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H30N4O3/c1-20(2)11-15(12-21(3,4)25-20)22-19(26)18-9-14(23-24-18)13-28-17-8-6-7-16(10-17)27-5/h6-10,15,25H,11-13H2,1-5H3,(H,22,26)(H,23,24)
• InChIKey: KXKGZSUCXLDCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.087634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1244364
• LogD (pH = 7.4): -0.6149287
• Log P: 0.808753
• 摩尔折射率: 109.0354 cm^3
• 极化性: 41.98184 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: 2.06
• LOG S: -3.78
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6