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

• ChemBase编号: 747786
• 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(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-11-16(18)15(20-19-11)10-21-7-8-22(17(23)12(21)2)13-5-4-6-14(9-13)24-3/h4-6,9,12H,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: PQJGWXPEFIXSKL-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-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(3-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): 1.8597603
• LogD (pH = 7.4): 1.8897654
• Log P: 1.8901619
• 摩尔折射率: 94.0278 cm^3
• 极化性: 35.977768 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: 2.69
• LOG S: -4.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4