5-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 762169
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c1(C(=O)N2CC(CN(Cc3nn[nH]c3)CC2)O)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C14H17N7O2/c15-4-10-3-13(16-5-10)14(23)21-2-1-20(8-12(22)9-21)7-11-6-17-19-18-11/h3,5-6,12,16,22H,1-2,7-9H2,(H,17,18,19)
• InChIKey: KRQRCHAUEVMSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carbonitrile
• 别名: 5-{[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.816631
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.275615
• LogD (pH = 7.4): -0.94964325
• Log P: -0.92674255
• 摩尔折射率: 83.4351 cm^3
• 极化性: 30.78997 Å^3
• 极化表面积: 124.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.92
• LOG S: -1.44
• 极化表面积: 124.93 Å^2
• 可自由旋转的化学键: 3