1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 595070
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C21H29N5O/c1-16-3-4-17(2)20(13-16)24-9-11-25(12-10-24)21(27)6-5-18-14-19-15-22-7-8-26(19)23-18/h3-4,13-14,22H,5-12,15H2,1-2H3
• InChIKey: NLOPGYCHNMUTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050652206
• LogD (pH = 7.4): 1.6310415
• Log P: 2.069656
• 摩尔折射率: 119.8493 cm^3
• 极化性: 41.006725 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4