5-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 723871
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(=O)[nH][nH]1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H19N3O4/c1-25-15-5-4-12-8-14(3-2-13(12)9-15)17-11-22(6-7-26-17)19(24)16-10-18(23)21-20-16/h2-5,8-10,17H,6-7,11H2,1H3,(H2,20,21,23)
• InChIKey: FNYPNMIKHOLRFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9205346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2664058
• LogD (pH = 7.4): -0.34371257
• Log P: 0.8587518
• 摩尔折射率: 106.8332 cm^3
• 极化性: 37.620342 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 3