N-cyclopropyl-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 447402
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1OCCCC1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CCN1CCCCO1
• InChI: InChI=1S/C17H25N5O3/c23-16(5-7-21-6-1-2-10-25-21)20-8-9-22-14(12-20)11-15(19-22)17(24)18-13-3-4-13/h11,13H,1-10,12H2,(H,18,24)
• InChIKey: FYSWVSSSCOAPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6096654
• LogD (pH = 7.4): -0.60903007
• Log P: -0.6090219
• 摩尔折射率: 103.1197 cm^3
• 极化性: 35.22559 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5