1-(4-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one

• ChemBase编号: 435523
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: n1n(ccc1c1cc(c2ccc(C(=O)C)cc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C22H22N2O2/c1-16(25)17-7-9-18(10-8-17)19-4-2-5-20(14-19)22-11-12-24(23-22)15-21-6-3-13-26-21/h2,4-5,7-12,14,21H,3,6,13,15H2,1H3
• InChIKey: AKTGABHZKVWBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}phenyl)ethanone
• 别名: 1-{3'-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]-4-biphenylyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.086678
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.057535
• LogD (pH = 7.4): 4.057642
• Log P: 4.0576434
• 摩尔折射率: 113.5193 cm^3
• 极化性: 41.944286 Å^3
• 极化表面积: 44.12 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.16
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5