5-chloro-N-cyclohexyl-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 81779
• 分子式: C11H16ClN3O
• 平均质量: 241.71724
• 单一同位素质量: 241.09818983
• SMILES: n1cc(c(n1C)Cl)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1Cl)C)NC1CCCCC1
• InChI: InChI=1S/C11H16ClN3O/c1-15-10(12)9(7-13-15)11(16)14-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,14,16)
• InChIKey: TVTCZRQXUUAMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclohexyl-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-chloro-N-cyclohexyl-1-methylpyrazole-4-carboxamide
• 别名: 5-chloro-N-cyclohexyl-1-methyl-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD02089684
• PubChem SID: 162068898
• PubChem CID: 2777747

理论计算性质

• Acid pKa: 12.286349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.593742
• LogD (pH = 7.4): 1.593743
• Log P: 1.5937481
• 摩尔折射率: 74.7566 cm^3
• 极化性: 24.029182 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true