N-[2-(dimethylamino)ethyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 686864
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C17H24N4O3/c1-20(2)9-10-21(3)17(22)14-11-13(18-19-14)12-24-16-8-6-5-7-15(16)23-4/h5-8,11H,9-10,12H2,1-4H3,(H,18,19)
• InChIKey: JKVBJDIHFRBNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.097324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5455481
• LogD (pH = 7.4): 0.20893274
• Log P: 1.1647055
• 摩尔折射率: 93.6808 cm^3
• 极化性: 35.35354 Å^3

Provided by Chembridge

• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.83