5-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 826667
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C17H21N3O4/c21-12-17(24)7-4-9-19(10-8-17)16(23)14-11-15(22)20(18-14)13-5-2-1-3-6-13/h1-3,5-6,11,18,21,24H,4,7-10,12H2
• InChIKey: SCMNPNZSCXCZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1234671
• LogD (pH = 7.4): -1.7853705
• Log P: -0.58807
• 摩尔折射率: 99.7876 cm^3
• 极化性: 33.71241 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 5.0148444

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.3
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 3