3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide

• ChemBase编号: 682430
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N3O2/c1-13-16(14(2)21-20-13)10-11-18(22)19-12-6-8-15-7-4-5-9-17(15)23-3/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: LWQPXPZUTNSLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2-methoxyphenyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.066364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4040167
• LogD (pH = 7.4): 2.4074001
• Log P: 2.4074435
• 摩尔折射率: 92.5459 cm^3
• 极化性: 35.025787 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8