2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 501087
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(cc(n1)C)N)CC(=O)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(C(=O)Cn1nc(cc1N)C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-11-9-15(17)20(18-11)10-16(21)19(3)12(2)13-7-5-6-8-14(13)22-4/h5-9,12H,10,17H2,1-4H3
• InChIKey: KPZQORSFHHOTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8717642
• LogD (pH = 7.4): 0.8943156
• Log P: 0.8946108
• 摩尔折射率: 96.7014 cm^3
• 极化性: 32.56102 Å^3
• 极化表面积: 73.38 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: 1.33
• LOG S: -2.54
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5