5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 315716
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(OCC)cccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H37N5O2/c1-3-33-24-10-6-5-9-23(24)30-17-15-29(16-18-30)20-11-12-22-21(19-20)25(27-28(22)2)26(32)31-13-7-4-8-14-31/h5-6,9-10,20H,3-4,7-8,11-19H2,1-2H3
• InChIKey: UNXHMZQLTLWIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4488248
• LogD (pH = 7.4): 3.0736744
• Log P: 3.411067
• 摩尔折射率: 144.2736 cm^3
• 极化性: 49.958206 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -5.81
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3