3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide

• ChemBase编号: 632191
• 分子式: C16H24ClN7O
• 平均质量: 365.86106
• 单一同位素质量: 365.1730861
• SMILES: n12c(cc(n1)CNC(=O)CCc1nc(n[nH]1)Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C16H24ClN7O/c1-11(2)9-23-5-6-24-13(10-23)7-12(22-24)8-18-15(25)4-3-14-19-16(17)21-20-14/h7,11H,3-6,8-10H2,1-2H3,(H,18,25)(H,19,20,21)
• InChIKey: UMBWRJJUYGXFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.544536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4743909
• LogD (pH = 7.4): 0.25211182
• Log P: 0.55779713
• 摩尔折射率: 109.6602 cm^3
• 极化性: 36.905975 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7