4-[(5-methoxy-1H-indazol-3-yl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 720034
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)CN(Cc2n[nH]c3c2cc(cc3)OC)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-4-5-7-20(14)25-11-15(2)24(13-21(25)26)12-19-17-10-16(27-3)8-9-18(17)22-23-19/h4-10,15H,11-13H2,1-3H3,(H,22,23)
• InChIKey: JFSKQTZJXQUKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methoxy-1H-indazol-3-yl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-methoxy-1H-indazol-3-yl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(5-methoxy-1H-indazol-3-yl)methyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.07807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5291495
• LogD (pH = 7.4): 2.693759
• Log P: 2.696328
• 摩尔折射率: 105.5256 cm^3
• 极化性: 41.566914 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: 3.1
• LOG S: -4.5
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4