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

• ChemBase编号: 818139
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H23ClN6O/c19-14-1-3-17(21-12-14)23-7-9-24(10-8-23)18(26)4-2-15-11-16-13-20-5-6-25(16)22-15/h1,3,11-12,20H,2,4-10,13H2
• InChIKey: DPSUBSVMEWLEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-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: 1
• LogD (pH = 5.5): -1.120902
• LogD (pH = 7.4): 0.58470803
• Log P: 1.0236429
• 摩尔折射率: 112.7283 cm^3
• 极化性: 38.483646 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.51
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4