3-(3,4-dimethoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 404808
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1[nH]cc(c1)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCc2c[nH]nc2)ccc1OC
• InChI: InChI=1S/C16H21N3O3/c1-21-14-5-3-12(9-15(14)22-2)4-6-16(20)17-8-7-13-10-18-19-11-13/h3,5,9-11H,4,6-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: OXGQPWQZGGNMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.254552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.474131
• LogD (pH = 7.4): 1.4742702
• Log P: 1.474272
• 摩尔折射率: 84.6669 cm^3
• 极化性: 32.19136 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.33
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8