1-{5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 550996
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H21N3O4/c1-13(25)18-11-19(23-22-18)21(26)24-7-8-28-20(12-24)16-4-3-15-10-17(27-2)6-5-14(15)9-16/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,22,23)
• InChIKey: SXEZDRUULURDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8333273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8345042
• LogD (pH = 7.4): 1.7040555
• Log P: 1.8364664
• 摩尔折射率: 104.7962 cm^3
• 极化性: 40.658722 Å^3
• 极化表面积: 84.52 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: 0.52
• LOG S: -2.41
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4