{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 387690
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)N2C(C=CC2)CO)n(nc(c1)C(C)C)C
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C13H19N3O2/c1-9(2)11-7-12(15(3)14-11)13(18)16-6-4-5-10(16)8-17/h4-5,7,9-10,17H,6,8H2,1-3H3
• InChIKey: XUGRQJQSJDAWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: [1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: {1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7192752
• LogD (pH = 7.4): 0.7193466
• Log P: 0.7193475
• 摩尔折射率: 81.8157 cm^3
• 极化性: 26.060799 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3