N-[1-(3,4-dimethoxyphenyl)propyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 619044
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-7-16(15-8-9-17(24-5)18(10-15)25-6)20-19(23)11-22-14(4)12(2)13(3)21-22/h8-10,16H,7,11H2,1-6H3,(H,20,23)
• InChIKey: WLMKLVKSZDKNNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.486155
• LogD (pH = 7.4): 2.488375
• Log P: 2.4884036
• 摩尔折射率: 109.0291 cm^3
• 极化性: 37.47117 Å^3
• 极化表面积: 65.38 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: 2.92
• LOG S: -4.21
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7