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

• ChemBase编号: 694409
• 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(Cc2cnccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C16H22N6O/c1-20-13-18-19-15(20)4-5-16(23)22-9-7-21(8-10-22)12-14-3-2-6-17-11-14/h2-3,6,11,13H,4-5,7-10,12H2,1H3
• InChIKey: XMPCZZOQWWUPBQ-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-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9220498
• LogD (pH = 7.4): -0.98448086
• Log P: -0.93974257
• 摩尔折射率: 89.5811 cm^3
• 极化性: 33.46478 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: -0.85
• LOG S: -0.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5