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

• ChemBase编号: 373633
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-21(2)14-24(12-13-25(21)17-10-6-7-11-18(17)27-3)20(26)19-15-8-4-5-9-16(15)22-23-19/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,23)
• InChIKey: LMNIWCCKIPCUPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4550993
• LogD (pH = 7.4): 3.4553375
• Log P: 3.4553406
• 摩尔折射率: 107.8277 cm^3
• 极化性: 40.03649 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3