N-[(5-chloro-2-ethoxyphenyl)methyl]-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 532804
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cc(nn1CC)C(C)C)C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-6-23-17(11-16(21-23)13(3)4)19(24)22(5)12-14-10-15(20)8-9-18(14)25-7-2/h8-11,13H,6-7,12H2,1-5H3
• InChIKey: FJUYCGPJGXTZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-2-ethyl-5-isopropyl-N-methylpyrazole-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-1-ethyl-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 38.5259 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.878385
• LogD (pH = 7.4): 3.8784533
• Log P: 3.8784542
• 摩尔折射率: 112.8814 cm^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.38