5-(6-hydroxy-4-propyl-1,4-diazepane-1-carbonyl)-1H-pyrrole-3-carbonitrile

• ChemBase编号: 430391
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)N2CC(CN(CC2)CCC)O)[nH]cc(c1)C#N
• Canonical SMILES: CCCN1CCN(CC(C1)O)C(=O)c1[nH]cc(c1)C#N
• InChI: InChI=1S/C14H20N4O2/c1-2-3-17-4-5-18(10-12(19)9-17)14(20)13-6-11(7-15)8-16-13/h6,8,12,16,19H,2-5,9-10H2,1H3
• InChIKey: ITVGAJLNBKNIRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.149811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2025454
• LogD (pH = 7.4): -0.4437548
• Log P: 0.22333466
• 摩尔折射率: 76.5729 cm^3
• 极化性: 28.87908 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.45
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3