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

• ChemBase编号: 709198
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CN(C(=O)CCn2ncc(c2)Cl)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-13-7-14(2)9-16(8-13)23-6-5-21(12-18(23)25)17(24)3-4-22-11-15(19)10-20-22/h7-11H,3-6,12H2,1-2H3
• InChIKey: MLDFNEITXYUZAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302312
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9922105
• LogD (pH = 7.4): 1.992225
• Log P: 1.9922252
• 摩尔折射率: 107.757 cm^3
• 极化性: 36.760612 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4