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

• ChemBase编号: 505135
• 分子式: C27H39N5O2S
• 平均质量: 497.69586
• 单一同位素质量: 497.28244651
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2c(OCC)cccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccccc1OCC)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H39N5O2S/c1-3-11-32-23-10-9-21(20-22(23)26(28-32)27(33)31-16-18-35-19-17-31)29-12-14-30(15-13-29)24-7-5-6-8-25(24)34-4-2/h5-8,21H,3-4,9-20H2,1-2H3
• InChIKey: PSMCQCUFJHEMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-propyl-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): 1.8409486
• LogD (pH = 7.4): 3.4649205
• Log P: 3.8011901
• 摩尔折射率: 156.7643 cm^3
• 极化性: 54.862373 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -6.45
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3