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

• ChemBase编号: 724974
• 分子式: C26H37N5O2S
• 平均质量: 483.66928
• 单一同位素质量: 483.26679645
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2c(OCC)cccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H37N5O2S/c1-3-31-22-10-9-20(19-21(22)25(27-31)26(32)30-15-17-34-18-16-30)28-11-13-29(14-12-28)23-7-5-6-8-24(23)33-4-2/h5-8,20H,3-4,9-19H2,1-2H3
• InChIKey: ABUKBEJWFLDVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-ethyl-3-(4-thiomorpholinylcarbonyl)-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): 1.3182786
• LogD (pH = 7.4): 2.9423153
• Log P: 3.2786677
• 摩尔折射率: 152.2403 cm^3
• 极化性: 53.02183 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -6.0
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3