N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 653947
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H28N6O/c1-15-7-8-20-19(11-15)21(25-24-20)22(29)23-13-16-12-18-14-27(9-10-28(18)26-16)17-5-3-2-4-6-17/h7-8,11-12,17H,2-6,9-10,13-14H2,1H3,(H,23,29)(H,24,25)
• InChIKey: HVTTUPGKTUGUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-methyl-1H-indazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.412853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7991147
• LogD (pH = 7.4): 2.506531
• Log P: 2.8383203
• 摩尔折射率: 125.1766 cm^3
• 极化性: 44.04942 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.1
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4