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

• ChemBase编号: 483862
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(nn(c1)CC)C)CN(C(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: CCn1nc(c(c1)CN(C(=O)C(Oc1ccc2c(c1)cccc2)C)C)C
• InChI: InChI=1S/C21H25N3O2/c1-5-24-14-19(15(2)22-24)13-23(4)21(25)16(3)26-20-11-10-17-8-6-7-9-18(17)12-20/h6-12,14,16H,5,13H2,1-4H3
• InChIKey: DRTGHBDARSUCDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.278933
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1320615
• LogD (pH = 7.4): 3.1327114
• Log P: 3.1327198
• 摩尔折射率: 114.0216 cm^3
• 极化性: 40.70157 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6