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

• ChemBase编号: 711163
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(C(=O)NCc1c(C)n[nH]c1C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H21N3O2/c1-12-18(13(2)22-21-12)11-20-19(23)14(3)24-17-9-8-15-6-4-5-7-16(15)10-17/h4-10,14H,11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: LMGYPAZJSFMRAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6252935
• LogD (pH = 7.4): 2.6280851
• Log P: 2.628121
• 摩尔折射率: 94.31 cm^3
• 极化性: 37.013718 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.52
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5