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

• ChemBase编号: 832531
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2)15-25(13-14-26(22)18-11-7-8-12-19(18)28-4)21(27)20-16-9-5-6-10-17(16)24(3)23-20/h7-8,11-12H,5-6,9-10,13-15H2,1-4H3
• InChIKey: CILWDGAHECLPPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5787764
• LogD (pH = 7.4): 3.5790136
• Log P: 3.5790167
• 摩尔折射率: 123.0437 cm^3
• 极化性: 41.79611 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: 2.12
• LOG S: -3.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3