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

• ChemBase编号: 486919
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)13-26-8-9-27-18(14-26)10-17(25-27)11-22-21(28)19-12-23-24-20(19)16-6-4-3-5-7-16/h10,12,15-16H,3-9,11,13-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: UJHWSOLNKSSAGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.305202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2567666
• LogD (pH = 7.4): 2.025033
• Log P: 2.7645998
• 摩尔折射率: 122.7034 cm^3
• 极化性: 42.065296 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6