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-3-carboxamide

• ChemBase编号: 349715
• 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)c1cnc(n3cnnc3)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C19H24N8O/c1-14(2)10-25-5-6-27-17(11-25)7-16(24-27)9-21-19(28)15-3-4-18(20-8-15)26-12-22-23-13-26/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3,(H,21,28)
• InChIKey: PFTUDIKHDANKIE-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-3-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-3-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)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1130972
• LogD (pH = 7.4): -0.34439138
• Log P: 0.3950413
• 摩尔折射率: 129.5435 cm^3
• 极化性: 39.672516 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: 0.13
• LOG S: -3.4
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6