4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 668778
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-11-6-12(2)8-14(7-11)22-5-4-21(10-16(22)23)9-15-17(18)13(3)19-20-15/h6-8H,4-5,9-10H2,1-3H3,(H,19,20)
• InChIKey: IXCJJISLJLFTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(3,5-dimethylphenyl)piperazin-2-one

理论计算性质

JChem

• 极化性: 35.129887 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.742969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4816847
• LogD (pH = 7.4): 2.5055978
• Log P: 2.5059116
• 摩尔折射率: 93.1531 cm^3

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.23