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

• ChemBase编号: 490974
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C15H23ClN4O2/c1-5-6-7-11-14(21)18(3)8-9-20(11)15(22)13-12(16)10(2)19(4)17-13/h11H,5-9H2,1-4H3
• InChIKey: JKPVODCUEDQSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.086742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8158457
• LogD (pH = 7.4): 1.8158464
• Log P: 1.8158464
• 摩尔折射率: 97.3668 cm^3
• 极化性: 32.546436 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: 1.12
• LOG S: -2.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4