N-cyclopropyl-3-(5-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase编号: 846793
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1oc(nn1)C(C)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)18-21-20-17(26-18)11-23-7-8-24-15(10-23)9-14(22-24)5-6-16(25)19-13-3-4-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,19,25)
• InChIKey: LKEQOSFABOMGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.181562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03362999
• LogD (pH = 7.4): 0.07462734
• Log P: 0.075175874
• 摩尔折射率: 109.3348 cm^3
• 极化性: 36.937984 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.95
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7