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

• ChemBase编号: 557209
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H26N4O3/c1-23-18-9-4-3-8-17(18)19(22-23)21(27)25-12-10-24(11-13-25)20(26)15-6-5-7-16(14-15)28-2/h5-7,14H,3-4,8-13H2,1-2H3
• InChIKey: BXCOQVRMAKGJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(3-methoxybenzoyl)-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): 2.0718105
• LogD (pH = 7.4): 2.0718136
• Log P: 2.0718136
• 摩尔折射率: 118.4299 cm^3
• 极化性: 39.832947 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: 0.44
• LOG S: -2.36
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3