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

• ChemBase编号: 723256
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: CC(C(=O)NCCc1c(C)n[nH]c1C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-13-19(14(2)23-22-13)10-11-21-20(24)15(3)25-18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12,15H,10-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: FSZZMRSKSHXBDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.913389
• LogD (pH = 7.4): 2.9167392
• Log P: 2.9167821
• 摩尔折射率: 99.065 cm^3
• 极化性: 38.860374 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.9
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6