2-(2H-indazol-2-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 488474
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-22-11-12-23(14-19(22)16-7-3-2-4-8-16)20(25)15-24-13-17-9-5-6-10-18(17)21-24/h2-10,13,19H,11-12,14-15H2,1H3
• InChIKey: XNKOZGRLABBMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 2-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-2H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98707557
• LogD (pH = 7.4): 2.3716123
• Log P: 2.5261855
• 摩尔折射率: 109.0727 cm^3
• 极化性: 39.1692 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3