2-(2-propyl-1H-1,3-benzodiazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 856330
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)C)cccc2
• InChI: InChI=1S/C20H25N7O2/c1-3-6-17-23-15-7-4-5-8-16(15)27(17)14(2)19(28)25-9-11-26(12-10-25)20(29)18-21-13-22-24-18/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,21,22,24)
• InChIKey: LHXYGYOMZLGEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-propyl-1H-1,3-benzodiazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-propyl-1,3-benzodiazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-{1-methyl-2-oxo-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]ethyl}-2-propyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.22839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2128923
• LogD (pH = 7.4): 1.6701745
• Log P: 1.7433593
• 摩尔折射率: 109.2421 cm^3
• 极化性: 41.838406 Å^3
• 极化表面积: 100.01 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: 1.85
• LOG S: -3.66
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5