3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole

• ChemBase编号: 549528
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC=CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC=CC1
• InChI: InChI=1S/C16H17N3O3/c1-21-14-6-2-3-7-15(14)22-11-12-10-13(18-17-12)16(20)19-8-4-5-9-19/h2-7,10H,8-9,11H2,1H3,(H,17,18)
• InChIKey: VTSOZDWPKNTGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-(2,5-dihydropyrrole-1-carbonyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.073714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6460825
• LogD (pH = 7.4): 1.6451979
• Log P: 1.646095
• 摩尔折射率: 84.0113 cm^3
• 极化性: 31.021498 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.68
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5