3-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 628649
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: N1(C(=O)c2ccccc2)CC(CN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c18-10-15-16(20-7-6-19-15)21-8-9-22(12-14(23)11-21)17(24)13-4-2-1-3-5-13/h1-7,14,23H,8-9,11-12H2
• InChIKey: WGTRVLYSIYKWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.479903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78020215
• LogD (pH = 7.4): 0.7802022
• Log P: 0.78020227
• 摩尔折射率: 88.7902 cm^3
• 极化性: 33.070362 Å^3
• 极化表面积: 93.35 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: 1
• Log P: -0.35
• LOG S: -2.83
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 2