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

• ChemBase编号: 512414
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(c2ncccc2C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1nncn1C
• InChI: InChI=1S/C16H22N6O/c1-13-4-3-7-17-16(13)22-10-8-21(9-11-22)15(23)6-5-14-19-18-12-20(14)2/h3-4,7,12H,5-6,8-11H2,1-2H3
• InChIKey: VWRYHKXOOQSYKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8245411
• LogD (pH = 7.4): 0.21971337
• Log P: 0.33478346
• 摩尔折射率: 90.8217 cm^3
• 极化性: 33.01457 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4