N-cyclopropyl-3-[5-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 333202
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)C1ON=C(C1)CC)C2
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H25N5O3/c1-2-12-10-16(26-21-12)18(25)22-7-8-23-15(11-22)9-14(20-23)5-6-17(24)19-13-3-4-13/h9,13,16H,2-8,10-11H2,1H3,(H,19,24)
• InChIKey: PAULWPQTVQFIOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.948469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19760403
• LogD (pH = 7.4): 0.20222801
• Log P: 0.2022873
• 摩尔折射率: 105.5509 cm^3
• 极化性: 36.471375 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.88
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 6