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

• ChemBase编号: 553968
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-13-16(19)10-23(20-13)12-18(25)22-8-7-21(17(24)11-22)9-14-3-5-15(26-2)6-4-14/h3-6,10H,7-9,11-12H2,1-2H3
• InChIKey: ZQYVOPXVQSFCFL-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-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414703
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76844364
• LogD (pH = 7.4): 0.7685815
• Log P: 0.7685833
• 摩尔折射率: 108.8649 cm^3
• 极化性: 37.553017 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5