N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 640012
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)Cn1nc(c(c1C)C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-15-16(2)20-22(17(15)3)14-19(24)21(12-13-23)11-7-10-18-8-5-4-6-9-18/h4-10,23H,11-14H2,1-3H3/b10-7+
• InChIKey: VTWUAXHQQVTYLM-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0058906
• LogD (pH = 7.4): 2.00811
• Log P: 2.0081384
• 摩尔折射率: 108.6675 cm^3
• 极化性: 36.567295 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7