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

• ChemBase编号: 614447
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1nc(no1)CC)CC2
• Canonical SMILES: CCc1noc(n1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-2-17-21-19(27-23-17)13-24-9-10-25-16(12-24)11-15(22-25)7-8-18(26)20-14-5-3-4-6-14/h11,14H,2-10,12-13H2,1H3,(H,20,26)
• InChIKey: HPHQDDRDFDPSMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3034935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.498045
• LogD (pH = 7.4): 1.5389953
• Log P: 1.5395432
• 摩尔折射率: 113.8365 cm^3
• 极化性: 38.771614 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: 0.58
• LOG S: -2.41
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7