1-[5-(dimethyl-1,2-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-4-methylpiperazine

• ChemBase编号: 745168
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(onc1C)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc2n(n1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H24N6O3/c1-12-16(13(2)27-20-12)18(26)23-8-9-24-14(11-23)10-15(19-24)17(25)22-6-4-21(3)5-7-22/h10H,4-9,11H2,1-3H3
• InChIKey: YNXIAABVWUNHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(dimethyl-1,2-oxazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-4-methylpiperazine
• IUPAC传统名: 1-[5-(dimethyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-4-methylpiperazine
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7784972
• LogD (pH = 7.4): -0.67244065
• Log P: -0.6015132
• 摩尔折射率: 112.0874 cm^3
• 极化性: 36.82474 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.11
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 2