4-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-1-(3-chlorophenyl)piperazin-2-one

• ChemBase编号: 609012
• 分子式: C16H16Cl2N4O2
• 平均质量: 367.22984
• 单一同位素质量: 366.06503113
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C16H16Cl2N4O2/c1-11-14(18)8-21(19-11)10-15(23)20-5-6-22(16(24)9-20)13-4-2-3-12(17)7-13/h2-4,7-8H,5-6,9-10H2,1H3
• InChIKey: DNMBKBMXFJGUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-1-(3-chlorophenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-1-(3-chlorophenyl)piperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-1-(3-chlorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.463645
• LogD (pH = 7.4): 1.4637828
• Log P: 1.4637846
• 摩尔折射率: 102.3715 cm^3
• 极化性: 35.09269 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3