1-{6-hydroxy-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 466193
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C16H19N5O3/c1-12(22)19-6-7-20(9-15(23)8-19)16(24)13-2-4-14(5-3-13)21-10-17-18-11-21/h2-5,10-11,15,23H,6-9H2,1H3
• InChIKey: KYXJXXJGPQRCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[4-(1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.482506
• LogD (pH = 7.4): -1.4823717
• Log P: -1.4823699
• 摩尔折射率: 99.3782 cm^3
• 极化性: 33.400913 Å^3
• 极化表面积: 91.56 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: -1.87
• LOG S: -1.31
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2