N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 577103
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-11-15(12(2)20-19-11)9-16(21)18-7-8-22-10-13-3-5-14(17)6-4-13/h3-6H,7-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: WXEKJYZPXIXDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.542583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9413066
• LogD (pH = 7.4): 1.9443464
• Log P: 1.9443853
• 摩尔折射率: 87.974 cm^3
• 极化性: 33.24097 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.41
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7