N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 436344
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C1ON=C(C1)C)C
• InChI: InChI=1S/C16H24N6O3/c1-11-8-14(25-19-11)16(24)21-6-7-22-12(10-21)9-13(18-22)15(23)17-4-5-20(2)3/h9,14H,4-8,10H2,1-3H3,(H,17,23)
• InChIKey: JRUNGHZKICWVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.022821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7483418
• LogD (pH = 7.4): -1.9971685
• Log P: -0.8579683
• 摩尔折射率: 103.1313 cm^3
• 极化性: 34.857525 Å^3
• 极化表面积: 92.06 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 5