1-ethyl-N-methyl-3-(propan-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 513558
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccc(cc1)C(F)(F)F)C)C(C)C
• InChI: InChI=1S/C18H22F3N3O/c1-5-24-16(10-15(22-24)12(2)3)17(25)23(4)11-13-6-8-14(9-7-13)18(19,20)21/h6-10,12H,5,11H2,1-4H3
• InChIKey: ZOZHEIQKIBVMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(propan-2-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-[4-(trifluoromethyl)benzyl]-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): 3.9530523
• LogD (pH = 7.4): 3.9531205
• Log P: 3.9531212
• 摩尔折射率: 102.8385 cm^3
• 极化性: 33.357025 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: 2.4
• LOG S: -3.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6