3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 544100
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H28N8O/c27-18(3-2-16-12-17-13-19-4-1-5-26(17)22-16)24-9-6-23(7-10-24)8-11-25-15-20-14-21-25/h12,14-15,19H,1-11,13H2
• InChIKey: AZGFEEXLQBQZSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-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,8H-pyrazolo[1,5-a][1,4]diazepin-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)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2163696
• LogD (pH = 7.4): -2.5756717
• Log P: -1.2452861
• 摩尔折射率: 126.3003 cm^3
• 极化性: 39.261917 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: -1.45
• LOG S: -1.99
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 6