3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,5-dimethyl-1H-indazole

• ChemBase编号: 391421
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C22H24N4O3/c1-15-7-8-19-18(13-15)20(23-24(19)2)22(28)26-11-9-25(10-12-26)21(27)16-5-4-6-17(14-16)29-3/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: JTMVVPGKIAISAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1,5-dimethylindazole
• 别名: 3-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-1,5-dimethyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3877647
• LogD (pH = 7.4): 2.387765
• Log P: 2.387765
• 摩尔折射率: 122.2851 cm^3
• 极化性: 42.589283 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.9
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3