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

• ChemBase编号: 449965
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N3O2/c1-12-15(13(2)20-19-12)10-11-18-17(21)9-8-14-6-4-5-7-16(14)22-3/h4-7H,8-11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: FQNIRIUTYGIYTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9594815
• LogD (pH = 7.4): 1.9628319
• Log P: 1.9628748
• 摩尔折射率: 87.9449 cm^3
• 极化性: 33.18453 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.18
• LOG S: -3.26
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7