N-[(3,4-dimethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 396185
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CNC(=O)CCc2n[nH]c(c2C)C)ccc1OC
• InChI: InChI=1S/C17H23N3O3/c1-11-12(2)19-20-14(11)6-8-17(21)18-10-13-5-7-15(22-3)16(9-13)23-4/h5,7,9H,6,8,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: KADXQJXRXVDXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-(3,4-dimethoxybenzyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.101846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7722706
• LogD (pH = 7.4): 1.7725065
• Log P: 1.7725095
• 摩尔折射率: 89.679 cm^3
• 极化性: 33.87355 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7