1-(3-chlorophenyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-methylpiperazin-2-one

• ChemBase编号: 360531
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(c2C)C)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-12-10-24(16-6-4-5-15(20)9-16)19(26)11-23(12)18(25)8-7-17-13(2)14(3)21-22-17/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,21,22)
• InChIKey: KXHKGHXAIZXLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.15594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2122622
• LogD (pH = 7.4): 2.212498
• Log P: 2.212501
• 摩尔折射率: 101.7691 cm^3
• 极化性: 38.56144 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4