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

• ChemBase编号: 769035
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-25-15-7-8-17-16(11-15)18(21-20-17)12-22-9-10-23(19(24)13-22)14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: RJRKYYSKYOKQSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.14
• LOG S: -3.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.6558093
• LogD (pH = 7.4): 1.7647408
• Log P: 1.7663314
• 摩尔折射率: 96.0656 cm^3
• 极化性: 37.95615 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
• Acid pKa: 12.078187
• 质子受体: 4
• 质子供体: 1