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

• ChemBase编号: 374529
• 分子式: C16H19ClFN3O
• 平均质量: 323.7929632
• 单一同位素质量: 323.12006814
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H19ClFN3O/c1-10(2)7-11-8-15(21(3)20-11)16(22)19-9-12-13(17)5-4-6-14(12)18/h4-6,8,10H,7,9H2,1-3H3,(H,19,22)
• InChIKey: JPFCTRCULAPQBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4300494
• LogD (pH = 7.4): 3.4301355
• Log P: 3.430137
• 摩尔折射率: 96.8158 cm^3
• 极化性: 32.04455 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.93
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5