5-(2-methoxyphenoxymethyl)-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazole

• ChemBase编号: 712763
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC=CC1C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)16-7-6-10-22(16)19(23)15-11-14(20-21-15)12-25-18-9-5-4-8-17(18)24-3/h4-9,11,13,16H,10,12H2,1-3H3,(H,20,21)
• InChIKey: DPGCCJOWDBEKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.069071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9501526
• LogD (pH = 7.4): 2.9492586
• Log P: 2.9501653
• 摩尔折射率: 97.4257 cm^3
• 极化性: 36.533478 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6