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

• ChemBase编号: 691037
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H26N8O/c26-17(2-1-15-11-16-12-18-3-4-25(16)21-15)23-8-5-22(6-9-23)7-10-24-14-19-13-20-24/h11,13-14,18H,1-10,12H2
• InChIKey: VHACLZQCSJMCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 2-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}propyl)-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): -4.4928265
• LogD (pH = 7.4): -1.7997345
• Log P: -1.3052458
• 摩尔折射率: 121.4349 cm^3
• 极化性: 37.426495 Å^3
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.84
• LOG S: -1.55
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 6