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

• ChemBase编号: 568734
• 分子式: C19H25ClN6O
• 平均质量: 388.8944
• 单一同位素质量: 388.17783713
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(nc1)Cl)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H25ClN6O/c20-18-3-1-15(12-22-18)14-24-7-9-25(10-8-24)19(27)4-2-16-11-17-13-21-5-6-26(17)23-16/h1,3,11-12,21H,2,4-10,13-14H2
• InChIKey: DFYOSRKAQHVYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-(3-{4-[(6-chloro-3-pyridinyl)methyl]-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): -1.9678596
• LogD (pH = 7.4): 0.037801735
• Log P: 0.48271543
• 摩尔折射率: 117.5902 cm^3
• 极化性: 40.751095 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.05
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5