3-{imidazo[1,2-a]pyridin-2-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 757766
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(CCn3ncnc3)CC1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H23N7O/c26-18(5-4-16-13-24-6-2-1-3-17(24)21-16)23-10-7-22(8-11-23)9-12-25-15-19-14-20-25/h1-3,6,13-15H,4-5,7-12H2
• InChIKey: JNQRSQHRQMUGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-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]piperazin-1-yl}propyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0682518
• LogD (pH = 7.4): -0.33697477
• Log P: -0.25362727
• 摩尔折射率: 111.2534 cm^3
• 极化性: 37.31945 Å^3
• 极化表面积: 71.56 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 6