3-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile

• ChemBase编号: 647146
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCN(CC(C1)O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H19N5O2/c18-7-13-2-1-3-14(6-13)17(24)22-5-4-21(10-16(23)11-22)9-15-8-19-12-20-15/h1-3,6,8,12,16,23H,4-5,9-11H2,(H,19,20)
• InChIKey: VNRCZVMNCCVIIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80668485
• LogD (pH = 7.4): -0.013449976
• Log P: 0.031594053
• 摩尔折射率: 89.7092 cm^3
• 极化性: 33.881374 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: -1.47
• LOG S: -1.89
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3