3-{[6-hydroxy-4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 432683
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)c2[nH]cnc2)CC(CN(Cc2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C17H19N5O2/c18-7-13-2-1-3-14(6-13)9-21-4-5-22(11-15(23)10-21)17(24)16-8-19-12-20-16/h1-3,6,8,12,15,23H,4-5,9-11H2,(H,19,20)
• InChIKey: BFJYCCGRZYRLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-hydroxy-4-(1H-imidazole-5-carbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[6-hydroxy-4-(3H-imidazole-4-carbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 3-{[6-hydroxy-4-(1H-imidazol-5-ylcarbonyl)-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.444891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.550323
• LogD (pH = 7.4): -0.23702805
• Log P: -0.12987672
• 摩尔折射率: 90.1089 cm^3
• 极化性: 33.888405 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.54
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3