N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}acetamide

• ChemBase编号: 540582
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n(nc1)C)C)CNC(=O)CC1N(C/C=C/c2ccccc2)CCOC1
• Canonical SMILES: O=C(CC1COCCN1C/C=C/c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H28N4O2/c1-17-19(15-23-24(17)2)14-22-21(26)13-20-16-27-12-11-25(20)10-6-9-18-7-4-3-5-8-18/h3-9,15,20H,10-14,16H2,1-2H3,(H,22,26)/b9-6+
• InChIKey: UIELOXQZUQZIDZ-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-{4-[(2E)-3-phenylprop-2-en-1-yl]morpholin-3-yl}acetamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.453054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5663549
• LogD (pH = 7.4): 1.759472
• Log P: 1.8494489
• 摩尔折射率: 119.8326 cm^3
• 极化性: 41.196724 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7