5-butyl-1-(3-chlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 842318
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2cc(Cl)ccc2)[nH]nc(c1)C
• Canonical SMILES: CCCCC1CN(c2cccc(c2)Cl)C(=O)CN1C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-3-4-7-16-11-23(15-8-5-6-14(20)10-15)18(25)12-24(16)19(26)17-9-13(2)21-22-17/h5-6,8-10,16H,3-4,7,11-12H2,1-2H3,(H,21,22)
• InChIKey: DNLJKZODZZCZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(3-chlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 5-butyl-1-(3-chlorophenyl)-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazin-2-one
• 别名: 5-butyl-1-(3-chlorophenyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.833363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6637187
• LogD (pH = 7.4): 2.6623383
• Log P: 2.6638992
• 摩尔折射率: 101.5446 cm^3
• 极化性: 38.43312 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5