1-[6-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 839671
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(ncnc1)c1ccc(CN2CCN(c3ncc(C(=O)C)cc3)CC2)cc1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N6O/c1-16(27)18-4-7-20(22-12-18)25-10-8-24(9-11-25)13-17-2-5-19(6-3-17)26-15-21-14-23-26/h2-7,12,14-15H,8-11,13H2,1H3
• InChIKey: OWCJHRCGSOZDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridin-3-yl]ethanone
• 别名: 1-(6-{4-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperazin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.53096676
• LogD (pH = 7.4): 1.8586856
• Log P: 1.9866139
• 摩尔折射率: 107.2445 cm^3
• 极化性: 40.094288 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.76
• LOG S: -2.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5