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

• ChemBase编号: 433231
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H34N4O/c1-25-20-5-3-2-4-19(20)21(24-25)22(28)26-6-8-27(9-7-26)23-13-16-10-17(14-23)12-18(11-16)15-23/h16-18H,2-15H2,1H3
• InChIKey: LRMWLBPGDQBICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29104668
• LogD (pH = 7.4): 2.0237937
• Log P: 3.2398224
• 摩尔折射率: 122.6418 cm^3
• 极化性: 42.613686 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2