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

• ChemBase编号: 656736
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1c(c(ccc1F)F)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1c(F)ccc(c1F)F)CC(C)C
• InChI: InChI=1S/C17H20F3N3O/c1-4-23-15(8-11(22-23)7-10(2)3)17(24)21-9-12-13(18)5-6-14(19)16(12)20/h5-6,8,10H,4,7,9H2,1-3H3,(H,21,24)
• InChIKey: LXRRLNACHMTIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8266535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4682224
• LogD (pH = 7.4): 3.4683015
• Log P: 3.468304
• 摩尔折射率: 97.1924 cm^3
• 极化性: 31.448801 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.27
• LOG S: -4.47
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6