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

• ChemBase编号: 552786
• 分子式: C26H41N5O2
• 平均质量: 455.63604
• 单一同位素质量: 455.32602558
• SMILES: c1(c2c(n(n1)C)CCC(NC1C3CC4(CC1CC(C3)C4)O)C2)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1C2CC3CC1CC(C2)(C3)O)C)NCCN1CCCCC1
• InChI: InChI=1S/C26H41N5O2/c1-30-22-6-5-20(28-23-18-11-17-12-19(23)16-26(33,14-17)15-18)13-21(22)24(29-30)25(32)27-7-10-31-8-3-2-4-9-31/h17-20,23,28,33H,2-16H2,1H3,(H,27,32)
• InChIKey: FADQVYSFUIAVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9625304
• LogD (pH = 7.4): -1.5580374
• Log P: 1.7462065
• 摩尔折射率: 141.4732 cm^3
• 极化性: 50.288628 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.75
• LOG S: -4.64
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6