N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 673149
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)23-8-9-24-15(11-23)10-17(22-24)18(25)19-7-5-6-16-13(3)20-21-14(16)4/h10,12H,5-9,11H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: GZLTYZSSMPPJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5150222
• LogD (pH = 7.4): 1.3809375
• Log P: 1.417347
• 摩尔折射率: 111.5803 cm^3
• 极化性: 37.200745 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.56
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6