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

• ChemBase编号: 774840
• 分子式: C28H43N5OS
• 平均质量: 497.73892
• 单一同位素质量: 497.31883202
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(C2C3CC4CC2CC(C3)C4)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)C(=O)N1CCSCC1
• InChI: InChI=1S/C28H43N5OS/c1-2-33-25-4-3-23(18-24(25)26(29-33)28(34)32-9-11-35-12-10-32)30-5-7-31(8-6-30)27-21-14-19-13-20(16-21)17-22(27)15-19/h19-23,27H,2-18H2,1H3
• InChIKey: UVTQBXORUHCBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-adamantyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07917614
• LogD (pH = 7.4): 0.9577679
• Log P: 3.3642135
• 摩尔折射率: 155.9802 cm^3
• 极化性: 55.68142 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.79
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3