1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 785340
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(C(=O)N2CC(CN(Cc3n(C4CC4)ccn3)CC2)O)ncn[nH]1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ncn[nH]1)Cc1nccn1C1CC1
• InChI: InChI=1S/C15H21N7O2/c23-12-7-20(9-13-16-3-4-22(13)11-1-2-11)5-6-21(8-12)15(24)14-17-10-18-19-14/h3-4,10-12,23H,1-2,5-9H2,(H,17,18,19)
• InChIKey: BNGKCIANSKYCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(2H-1,2,4-triazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 6.473135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9233441
• LogD (pH = 7.4): -2.280636
• Log P: -1.7407811
• 摩尔折射率: 88.2834 cm^3
• 极化性: 32.780952 Å^3
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.42
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 4