1-{4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase编号: 478976
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(C2CC2)ccn1)CN1CC(CN(C(=O)Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1nc[nH]c1)Cc1nccn1C1CC1
• InChI: InChI=1S/C17H24N6O2/c24-15-9-21(11-16-19-3-4-23(16)14-1-2-14)5-6-22(10-15)17(25)7-13-8-18-12-20-13/h3-4,8,12,14-15,24H,1-2,5-7,9-11H2,(H,18,20)
• InChIKey: CDMZEQYLIIXNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1-cyclopropylimidazol-2-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(1H-imidazol-4-yl)ethanone
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(1H-imidazol-4-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.98513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.35252
• LogD (pH = 7.4): -0.9626643
• Log P: -0.8960213
• 摩尔折射率: 92.5789 cm^3
• 极化性: 35.657837 Å^3
• 极化表面积: 90.28 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: 2
• Log P: -1.14
• LOG S: -2.05
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 5