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

• ChemBase编号: 737296
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(cc(n1)CNC(=O)CCCc1c[nH]nc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)12-23-6-7-24-17(13-23)8-16(22-24)11-19-18(25)5-3-4-15-9-20-21-10-15/h8-10,14H,3-7,11-13H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: KGMHVSPSGGXYHA-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}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.279192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.118839
• LogD (pH = 7.4): 0.6495979
• Log P: 1.3890301
• 摩尔折射率: 110.1631 cm^3
• 极化性: 37.559746 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8