1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 332505
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H24N6O/c1-14-12-19-4-3-17(14)22-6-8-23(9-7-22)18(25)16-11-15-13-21(2)5-10-24(15)20-16/h3-4,11-12H,5-10,13H2,1-2H3
• InChIKey: OGGXTUUSYKHEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 5-methyl-2-{[4-(3-methylpyridin-4-yl)piperazin-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): -0.66335505
• LogD (pH = 7.4): -0.12522604
• Log P: 0.8088103
• 摩尔折射率: 109.3453 cm^3
• 极化性: 36.30326 Å^3
• 极化表面积: 57.5 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2