1-(cyclohexylmethyl)-5-[(5-hydroxyadamantan-2-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 599889
• 分子式: C27H42N4O2
• 平均质量: 454.64798
• 单一同位素质量: 454.3307766
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(NC1C3CC4(CC1CC(C3)C4)O)C2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1C2CC3CC1CC(C2)(C3)O)CC1CCCCC1)C
• InChI: InChI=1S/C27H42N4O2/c1-30(2)26(32)25-22-12-21(8-9-23(22)31(29-25)16-17-6-4-3-5-7-17)28-24-19-10-18-11-20(24)15-27(33,13-18)14-19/h17-21,24,28,33H,3-16H2,1-2H3
• InChIKey: WJLQROXCLVUFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(5-hydroxyadamantan-2-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(5-hydroxyadamantan-2-yl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(5-hydroxy-2-adamantyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.750322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.007781629
• LogD (pH = 7.4): 0.6322387
• Log P: 3.2151551
• 摩尔折射率: 141.9538 cm^3
• 极化性: 50.600502 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5