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

• ChemBase编号: 842684
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-14(23)17-12-18(21-20-17)19(24)22-10-11-25-16(13-22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H,20,21)
• InChIKey: ZATLQYNASSTFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.833648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1804988
• LogD (pH = 7.4): 2.050132
• Log P: 2.1824594
• 摩尔折射率: 95.8398 cm^3
• 极化性: 36.10958 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.44
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6