4-chloro-N-(3-ethoxypropyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 625733
• 分子式: C11H15ClF3N3O2
• 平均质量: 313.7039096
• 单一同位素质量: 313.08048908
• SMILES: c1(c(c(n(n1)C)C(=O)NCCCOCC)Cl)C(F)(F)F
• Canonical SMILES: CCOCCCNC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C11H15ClF3N3O2/c1-3-20-6-4-5-16-10(19)8-7(12)9(11(13,14)15)17-18(8)2/h3-6H2,1-2H3,(H,16,19)
• InChIKey: SHHVJVOXOLHHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-ethoxypropyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(3-ethoxypropyl)-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(3-ethoxypropyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.76

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.02152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.632959
• LogD (pH = 7.4): 1.632958
• Log P: 1.632959
• 摩尔折射率: 79.878 cm^3
• 极化性: 25.057749 Å^3
• 极化表面积: 56.15 Å^2