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

• ChemBase编号: 343107
• 分子式: C16H17ClF3N3O
• 平均质量: 359.7738896
• 单一同位素质量: 359.10122452
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCc1cc(ccc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C16H17ClF3N3O/c1-9(2)13-7-14(23(3)22-13)15(24)21-8-10-6-11(16(18,19)20)4-5-12(10)17/h4-7,9H,8H2,1-3H3,(H,21,24)
• InChIKey: JTGCFDCGXFNKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-chloro-5-(trifluoromethyl)benzyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.321873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9766057
• LogD (pH = 7.4): 3.976681
• Log P: 3.976682
• 摩尔折射率: 97.998 cm^3
• 极化性: 31.685328 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: 3.27
• LOG S: -4.62
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5