3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 824292
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H24N6O/c1-13-4-3-7-18-15(13)12-22-8-10-23(11-9-22)17(24)6-5-16-19-14(2)20-21-16/h3-4,7H,5-6,8-12H2,1-2H3,(H,19,20,21)
• InChIKey: AIFBBNSUXFKQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.131535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23747799
• LogD (pH = 7.4): 0.7878779
• Log P: 0.8104027
• 摩尔折射率: 93.5183 cm^3
• 极化性: 35.220825 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -0.26
• LOG S: -1.38
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5