1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one

• ChemBase编号: 757402
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1nc[nH]c1)Cc1nn[nH]c1
• InChI: InChI=1S/C13H19N7O2/c21-12-7-19(6-11-5-16-18-17-11)1-2-20(8-12)13(22)3-10-4-14-9-15-10/h4-5,9,12,21H,1-3,6-8H2,(H,14,15)(H,16,17,18)
• InChIKey: CVMURAVYKSXCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1H-imidazol-4-yl)ethanone
• 别名: 1-(1H-imidazol-4-ylacetyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.820335
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6828368
• LogD (pH = 7.4): -1.597285
• Log P: -1.5351783
• 摩尔折射率: 79.7114 cm^3
• 极化性: 30.110094 Å^3
• 极化表面积: 114.03 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: 3
• Log P: -2.09
• LOG S: -0.95
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 4