1-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]piperazine

• ChemBase编号: 612022
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(c2n(c3c(N4CCN(CC4)C)nccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CN1CCN(CC1)c1ncccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H24N8/c1-24-9-11-25(12-10-24)19-17(3-2-4-21-19)26-7-6-22-18(26)16-13-15-14-20-5-8-27(15)23-16/h2-4,6-7,13,20H,5,8-12,14H2,1H3
• InChIKey: OKBKOPLJXISIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)pyridin-2-yl]piperazine
• 别名: 2-{1-[2-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3353856
• LogD (pH = 7.4): 0.2652449
• Log P: 1.2136645
• 摩尔折射率: 137.4312 cm^3
• 极化性: 40.991886 Å^3
• 极化表面积: 67.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.14
• 极化表面积: 67.04 Å^2
• 可自由旋转的化学键: 3