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

• ChemBase编号: 498917
• 分子式: C16H19ClFN3O
• 平均质量: 323.7929632
• 单一同位素质量: 323.12006814
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H19ClFN3O/c1-10(2)14-9-15(21(3)20-14)16(22)19-8-7-11-12(17)5-4-6-13(11)18/h4-6,9-10H,7-8H2,1-3H3,(H,19,22)
• InChIKey: HXJCGQGXWHJWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5301197
• LogD (pH = 7.4): 3.5301955
• Log P: 3.5301967
• 摩尔折射率: 96.9957 cm^3
• 极化性: 32.0446 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: 2.17
• LOG S: -3.41
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5