5-(2-methoxyphenoxymethyl)-N-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 472351
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-18-9-5-6-10-19(18)27-14-16-13-17(24-23-16)20(25)22-21(11-12-21)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: WSZCWKXLFNUGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.180427
• LogD (pH = 7.4): 3.1721807
• Log P: 3.1805346
• 摩尔折射率: 102.4784 cm^3
• 极化性: 38.994846 Å^3
• 极化表面积: 76.24 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: 3.57
• LOG S: -5.87
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6