4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 773799
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C18H21ClN4O3/c1-11-15(19)16(20-21(11)3)18(25)22-9-10-23(17(24)12(22)2)13-5-7-14(26-4)8-6-13/h5-8,12H,9-10H2,1-4H3
• InChIKey: NPLUSFQASSRTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.311874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9044732
• LogD (pH = 7.4): 1.9044739
• Log P: 1.9044739
• 摩尔折射率: 109.8816 cm^3
• 极化性: 37.278755 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.91
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3