1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 698898
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2CC(CN(C3Cc4c(C3)cccc4)CC2)O)ncn[nH]1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ncn[nH]1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N5O2/c23-15-9-21(14-7-12-3-1-2-4-13(12)8-14)5-6-22(10-15)17(24)16-18-11-19-20-16/h1-4,11,14-15,23H,5-10H2,(H,18,19,20)
• InChIKey: ULZQVHWSMGEBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 5.9923577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6730365
• LogD (pH = 7.4): -1.0825382
• Log P: -1.1123626
• 摩尔折射率: 91.6285 cm^3
• 极化性: 33.986042 Å^3
• 极化表面积: 85.35 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: 2
• Log P: 0.01
• LOG S: -2.91
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2