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

• ChemBase编号: 478652
• 分子式: C27H41N5OS
• 平均质量: 483.71234
• 单一同位素质量: 483.30318196
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(C2C3CC4CC2CC(C3)C4)CC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)C)N1CCSCC1
• InChI: InChI=1S/C27H41N5OS/c1-29-24-3-2-22(17-23(24)25(28-29)27(33)32-8-10-34-11-9-32)30-4-6-31(7-5-30)26-20-13-18-12-19(15-20)16-21(26)14-18/h18-22,26H,2-17H2,1H3
• InChIKey: CCVNCGOXPMZOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-adamantyl)-1-piperazinyl]-1-methyl-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): -0.43601334
• LogD (pH = 7.4): 0.600769
• Log P: 3.0074055
• 摩尔折射率: 151.2316 cm^3
• 极化性: 53.840267 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.59
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3