1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 683594
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H19N5O3/c1-11-3-4-14-13(9-11)12(2)15(26-14)17(24)22-5-7-23(8-6-22)18(25)16-19-10-20-21-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21)
• InChIKey: OKPOJXPOAMWRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5746931
• LogD (pH = 7.4): 1.5162915
• Log P: 1.5754933
• 摩尔折射率: 97.245 cm^3
• 极化性: 36.112946 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.61
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2