4-(4-methylpiperazin-1-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 788457
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(ncnn1CCC)C(NC(=O)c1ccc(N2CCN(CC2)C)cc1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1ccc(cc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C19H28N6O/c1-4-9-25-18(20-14-21-25)15(2)22-19(26)16-5-7-17(8-6-16)24-12-10-23(3)11-13-24/h5-8,14-15H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: MNLBGACFYBZAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-(4-methylpiperazin-1-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.613259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2536397
• LogD (pH = 7.4): 1.468916
• Log P: 1.9898002
• 摩尔折射率: 116.2954 cm^3
• 极化性: 38.951515 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.83
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6