4-chloro-N-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 516472
• 分子式: C15H15Cl2N3O
• 平均质量: 324.2051
• 单一同位素质量: 323.05921748
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(c1nn(cc1Cl)C)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H15Cl2N3O/c1-20-9-12(17)13(19-20)14(21)18-15(7-2-8-15)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,18,21)
• InChIKey: CNVFUCXZEPEJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(4-chlorophenyl)cyclobutyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(4-chlorophenyl)cyclobutyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.600805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6277363
• LogD (pH = 7.4): 3.6277127
• Log P: 3.627737
• 摩尔折射率: 94.4885 cm^3
• 极化性: 31.799099 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.51
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3