1-(4-chlorophenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 561760
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(cn(nc1)C)C(NC(=O)C1(c2ccc(cc2)Cl)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H20ClN3O/c1-12(13-10-19-21(2)11-13)20-16(22)17(8-3-9-17)14-4-6-15(18)7-5-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,22)
• InChIKey: FNBKATOGOZULQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.478962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.280447
• LogD (pH = 7.4): 3.2805226
• Log P: 3.2805238
• 摩尔折射率: 98.6984 cm^3
• 极化性: 33.721577 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.4
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4