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

• ChemBase编号: 711178
• 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(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H29N5O/c27-21(7-6-19-16-20-17-22-9-11-26(20)23-19)25-14-12-24(13-15-25)10-8-18-4-2-1-3-5-18/h1-5,16,22H,6-15,17H2
• InChIKey: IFBHLFXQMOLFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenylethyl)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-phenylethyl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-oxo-3-[4-(2-phenylethyl)-1-piperazinyl]propyl}-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): -2.7968874
• LogD (pH = 7.4): 0.4482803
• Log P: 1.1648272
• 摩尔折射率: 118.636 cm^3
• 极化性: 41.472694 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6