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

• ChemBase编号: 696377
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(NC1C3CC4(CC1CC(C3)C4)O)C2)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1C2CC3CC1CC(C2)(C3)O)CC1CCCCC1
• InChI: InChI=1S/C26H40N4O2/c1-27-25(31)24-21-11-20(7-8-22(21)30(29-24)15-16-5-3-2-4-6-16)28-23-18-9-17-10-19(23)14-26(32,12-17)13-18/h16-20,23,28,32H,2-15H2,1H3,(H,27,31)
• InChIKey: INWZFYRJWHVBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.77
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 2.77

JChem

• 摩尔折射率: 137.0571 cm^3
• 极化性: 48.76036 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.081665
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23147781
• LogD (pH = 7.4): 0.40819898
• Log P: 2.9914792