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

• ChemBase编号: 790521
• 分子式: C28H43N5O
• 平均质量: 465.67392
• 单一同位素质量: 465.34676102
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(C2C3CC4CC2CC(C3)C4)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)C)N1CCCCC1
• InChI: InChI=1S/C28H43N5O/c1-30-25-6-5-23(18-24(25)26(29-30)28(34)33-7-3-2-4-8-33)31-9-11-32(12-10-31)27-21-14-19-13-20(16-21)17-22(27)15-19/h19-23,27H,2-18H2,1H3
• InChIKey: PTGWSWDAMMBNEI-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-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-adamantyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053193897
• LogD (pH = 7.4): 1.0899756
• Log P: 3.4966128
• 摩尔折射率: 148.0135 cm^3
• 极化性: 52.619087 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: 2.09
• LOG S: -4.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3