4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 835309
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-11-16(18)15(20-19-11)10-21-8-9-22(17(23)12(21)2)13-4-6-14(24-3)7-5-13/h4-7,12H,8-10H2,1-3H3,(H,19,20)
• InChIKey: LQYOJHKCKZXTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.742848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8573207
• LogD (pH = 7.4): 1.8897325
• Log P: 1.8901619
• 摩尔折射率: 94.0278 cm^3
• 极化性: 35.97696 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4