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

• ChemBase编号: 348955
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2C(C=CC2)CCC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-2-7-15-8-6-11-21(15)18(22)17-12-14(19-20-17)13-23-16-9-4-3-5-10-16/h3-6,8-10,12,15H,2,7,11,13H2,1H3,(H,19,20)
• InChIKey: LBBNCLMBRXJANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-(phenoxymethyl)-5-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazole
• 别名: 5-(phenoxymethyl)-3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.069396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1874197
• LogD (pH = 7.4): 3.1865263
• Log P: 3.1874323
• 摩尔折射率: 91.0919 cm^3
• 极化性: 34.007256 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6