2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 819563
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(C(=O)N(Cc2c(OCC=C)cccc2)CC)N)c([nH]nc1C)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C(c1c(C)n[nH]c1C)N)CC
• InChI: InChI=1S/C19H26N4O2/c1-5-11-25-16-10-8-7-9-15(16)12-23(6-2)19(24)18(20)17-13(3)21-22-14(17)4/h5,7-10,18H,1,6,11-12,20H2,2-4H3,(H,21,22)
• InChIKey: KQQHNKVIUUIYEZ-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-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.927891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13456146
• LogD (pH = 7.4): 1.430061
• Log P: 1.7193385
• 摩尔折射率: 100.3926 cm^3
• 极化性: 38.147545 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8