3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 794594
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)n(nc2c1CCCC2)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-14-24(18-10-6-7-11-19(18)27-3)12-13-25(15)21(26)20-16-8-4-5-9-17(16)22-23(20)2/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3
• InChIKey: VCONGJOTNIPZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9419806
• LogD (pH = 7.4): 2.9424076
• Log P: 2.942413
• 摩尔折射率: 118.1997 cm^3
• 极化性: 39.95352 Å^3
• 极化表面积: 50.6 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: 1.58
• LOG S: -3.24
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3