2-(morpholin-3-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 591903
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncc(c1)CCNC(=O)CC1NCCOC1)c1ccccc1
• Canonical SMILES: O=C(CC1COCCN1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c22-17(10-15-13-23-9-8-18-15)19-7-6-14-11-20-21(12-14)16-4-2-1-3-5-16/h1-5,11-12,15,18H,6-10,13H2,(H,19,22)
• InChIKey: NGEVCBBCOYSEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(3-morpholinyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.687342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.40991
• LogD (pH = 7.4): 0.30669704
• Log P: 0.87907046
• 摩尔折射率: 88.6703 cm^3
• 极化性: 34.832706 Å^3
• 极化表面积: 68.18 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: 2
• Log P: -0.08
• LOG S: -2.73
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6