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

• ChemBase编号: 455718
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H20N6O/c1-14-3-2-8-20-18(14)24-9-11-25(12-10-24)19(26)16-6-4-15(5-7-16)17-21-13-22-23-17/h2-8,13H,9-12H2,1H3,(H,21,22,23)
• InChIKey: VTQUCMZBQNASQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.441599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6990538
• LogD (pH = 7.4): 2.807523
• Log P: 2.927913
• 摩尔折射率: 112.9488 cm^3
• 极化性: 37.59791 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.1
• LOG S: -2.68
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3