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

• ChemBase编号: 345168
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(cc(n1)CNC(=O)c1cnccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cccnc1)C
• InChI: InChI=1S/C17H23N5O/c1-13(2)11-21-6-7-22-16(12-21)8-15(20-22)10-19-17(23)14-4-3-5-18-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,23)
• InChIKey: IYOOTJZBZYIYSD-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}pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.643655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5149255
• LogD (pH = 7.4): 0.25837904
• Log P: 0.9978709
• 摩尔折射率: 101.0654 cm^3
• 极化性: 34.110634 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5