1-(3-methylpyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase编号: 694664
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H20N6O/c1-15-5-4-8-21-18(15)23-9-11-24(12-10-23)19(26)16-6-2-3-7-17(16)25-14-20-13-22-25/h2-8,13-14H,9-12H2,1H3
• InChIKey: GPNDFXOMJMJISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1397382
• LogD (pH = 7.4): 2.1839151
• Log P: 2.2989833
• 摩尔折射率: 102.212 cm^3
• 极化性: 37.596752 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3