1-[3-({3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 656553
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H23N3O3/c1-13(2)19-8-5-9-23(19)20(25)18-11-16(21-22-18)12-26-17-7-4-6-15(10-17)14(3)24/h4-8,10-11,13,19H,9,12H2,1-3H3,(H,21,22)
• InChIKey: SYROFVFXXDCOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-{[5-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• 别名: 1-[3-({3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.069116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6654713
• LogD (pH = 7.4): 2.6645772
• Log P: 2.665484
• 摩尔折射率: 101.3653 cm^3
• 极化性: 37.748707 Å^3
• 极化表面积: 75.29 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: 1.24
• LOG S: -2.84
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6