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

• ChemBase编号: 532871
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n12c(cc(n1)CNC(=O)c1nc(n3cnnc3)ccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C19H24N8O/c1-14(2)10-25-6-7-27-16(11-25)8-15(24-27)9-20-19(28)17-4-3-5-18(23-17)26-12-21-22-13-26/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,20,28)
• InChIKey: NCXBEZHEBZSRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.726932
• LogD (pH = 7.4): 0.041463174
• Log P: 0.7808916
• 摩尔折射率: 129.1715 cm^3
• 极化性: 39.677677 Å^3
• 极化表面积: 93.76 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: 1
• Log P: -0.09
• LOG S: -3.21
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6