4-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 345030
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-11-15(12(2)20-19-11)10-18-16(21)5-3-4-13-6-8-14(17)9-7-13/h6-9H,3-5,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: LKXJQZQEUPBQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.587135
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8776705
• LogD (pH = 7.4): 2.8804624
• Log P: 2.8804982
• 摩尔折射率: 86.1325 cm^3
• 极化性: 32.532265 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.98
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6