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

• ChemBase编号: 462090
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1nn(c2c1CCCC2)C)c1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-15-8-4-6-10-18(15)24-12-13-25(16(2)14-24)21(26)20-17-9-5-7-11-19(17)23(3)22-20/h4,6,8,10,16H,5,7,9,11-14H2,1-3H3
• InChIKey: FZRJFGNPSVFJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.961078
• LogD (pH = 7.4): 3.9694252
• Log P: 3.9695327
• 摩尔折射率: 116.9835 cm^3
• 极化性: 39.19716 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2