2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-ethoxyphenyl)ethyl]acetamide

• ChemBase编号: 397004
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1c(OCC)cccc1)N
• Canonical SMILES: CCOc1ccccc1CCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C17H24N4O2/c1-4-23-14-8-6-5-7-13(14)9-10-19-17(22)16(18)15-11(2)20-21-12(15)3/h5-8,16H,4,9-10,18H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: CGIBZLGHRWFCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-ethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-ethoxyphenyl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-ethoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.740659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.80779266
• LogD (pH = 7.4): 0.7601057
• Log P: 1.0530738
• 摩尔折射率: 91.0882 cm^3
• 极化性: 34.70888 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.88
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7