{4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 637105
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2CC(COCC2)CO)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H21N3O4/c1-23-16-5-3-2-4-15(16)20-10-14(8-18-20)17(22)19-6-7-24-12-13(9-19)11-21/h2-5,8,10,13,21H,6-7,9,11-12H2,1H3
• InChIKey: ATPLNGRYWYVDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34456375
• LogD (pH = 7.4): 0.3445688
• Log P: 0.34456885
• 摩尔折射率: 89.6789 cm^3
• 极化性: 34.421898 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.96
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4