N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 732518
• 分子式: C18H23ClFN3O
• 平均质量: 351.8461232
• 单一同位素质量: 351.15136827
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)CC(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN3O/c1-5-23(11-14-15(19)7-6-8-16(14)20)18(24)17-10-13(9-12(2)3)21-22(17)4/h6-8,10,12H,5,9,11H2,1-4H3
• InChIKey: LZMGTJONUQCYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0105367
• LogD (pH = 7.4): 4.0106196
• Log P: 4.010621
• 摩尔折射率: 106.4611 cm^3
• 极化性: 35.707134 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6