5-oxo-1-phenyl-N-[(4-phenyloxan-4-yl)methyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 827883
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-20-15-19(24-25(20)18-9-5-2-6-10-18)21(27)23-16-22(11-13-28-14-12-22)17-7-3-1-4-8-17/h1-10,15,24H,11-14,16H2,(H,23,27)
• InChIKey: QPTSHOBQFSJCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-[(4-phenyloxan-4-yl)methyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-[(4-phenyloxan-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0553455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5415173
• LogD (pH = 7.4): 0.8580165
• Log P: 2.0527568
• 摩尔折射率: 118.1267 cm^3
• 极化性: 40.86818 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5