N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 762987
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-3-14-11(2)15(20-19-14)16(21)18-8-9-22-10-12-4-6-13(17)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: OOAYWBQCZIEKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.812039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8984993
• LogD (pH = 7.4): 2.8985991
• Log P: 2.898617
• 摩尔折射率: 88.3185 cm^3
• 极化性: 33.041355 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: 2.62
• LOG S: -3.78
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7