N-[(2-methoxynaphthalen-1-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 590562
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cc(nn1C)C(C)C)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-13(2)17-11-18(23(3)22-17)20(24)21-12-16-15-8-6-5-7-14(15)9-10-19(16)25-4/h5-11,13H,12H2,1-4H3,(H,21,24)
• InChIKey: MOEPLTCHBVCTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(2-methoxynaphthalen-1-yl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[(2-methoxy-1-naphthyl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.881402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.326518
• LogD (pH = 7.4): 3.3265934
• Log P: 3.3265944
• 摩尔折射率: 110.1329 cm^3
• 极化性: 38.64237 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5