N-(1,4-dioxan-2-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 844695
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCC1COCCO1)C
• InChI: InChI=1S/C15H24N4O3/c1-11(2)18-3-4-19-12(9-18)7-14(17-19)15(20)16-8-13-10-21-5-6-22-13/h7,11,13H,3-6,8-10H2,1-2H3,(H,16,20)
• InChIKey: ZNORWGPGWOEDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.026636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78002405
• LogD (pH = 7.4): 0.08245692
• Log P: 0.118819594
• 摩尔折射率: 93.9713 cm^3
• 极化性: 31.657375 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.7
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4