4-(4-chlorophenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]butanamide

• ChemBase编号: 590898
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(n(ncc1)C)C(NC(=O)CCCc1ccc(Cl)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-3-15(16-11-12-19-21(16)2)20-17(22)6-4-5-13-7-9-14(18)10-8-13/h7-12,15H,3-6H2,1-2H3,(H,20,22)
• InChIKey: FCHMHKKEHGQYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[1-(2-methylpyrazol-3-yl)propyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.207447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.532239
• LogD (pH = 7.4): 3.5323393
• Log P: 3.5323412
• 摩尔折射率: 100.4276 cm^3
• 极化性: 34.44921 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7