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

• ChemBase编号: 395894
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C21H26N4O3/c1-23-19(15-7-3-5-9-17(15)22-23)21(27)25-13-11-24(12-14-25)20(26)16-8-4-6-10-18(16)28-2/h4,6,8,10H,3,5,7,9,11-14H2,1-2H3
• InChIKey: XJHNDEMCBZLALS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7157118
• LogD (pH = 7.4): 1.7157857
• Log P: 1.7157867
• 摩尔折射率: 118.2241 cm^3
• 极化性: 39.83172 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: 0.15
• LOG S: -3.43
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3