2-(morpholin-4-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 452595
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nccc1)c1c(CNC(=O)C(N2CCOCC2)c2cnccc2)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C21H23N5O2/c27-21(20(18-6-3-8-22-15-18)25-11-13-28-14-12-25)23-16-17-5-1-2-7-19(17)26-10-4-9-24-26/h1-10,15,20H,11-14,16H2,(H,23,27)
• InChIKey: FAZQMMPJWLVLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-[2-(1H-pyrazol-1-yl)benzyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.86762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.25991
• LogD (pH = 7.4): 1.3934472
• Log P: 1.3954344
• 摩尔折射率: 107.0414 cm^3
• 极化性: 41.682095 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.24
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6