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

• ChemBase编号: 488584
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1ccccn1
• InChI: InChI=1S/C16H22N6O/c23-16(5-4-15-3-1-2-6-18-15)21-10-7-20(8-11-21)9-12-22-14-17-13-19-22/h1-3,6,13-14H,4-5,7-12H2
• InChIKey: FIGHTOPCLYTOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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-(pyridin-2-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(2-pyridinyl)propanoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3790102
• LogD (pH = 7.4): -0.31419408
• Log P: -0.25760332
• 摩尔折射率: 99.2181 cm^3
• 极化性: 33.459415 Å^3
• 极化表面积: 67.15 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: -0.42
• LOG S: -1.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6