N-[(4-hydroxyazepan-4-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 411410
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1(CC(=O)NCC2(CCNCCC2)O)nccc1C
• Canonical SMILES: O=C(Cn1nccc1C)NCC1(O)CCNCCC1
• InChI: InChI=1S/C13H22N4O2/c1-11-3-7-16-17(11)9-12(18)15-10-13(19)4-2-6-14-8-5-13/h3,7,14,19H,2,4-6,8-10H2,1H3,(H,15,18)
• InChIKey: HZQJCSRGSNUCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.306036
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.3170958
• LogD (pH = 7.4): -3.4678128
• Log P: -1.1098285
• 摩尔折射率: 83.8975 cm^3
• 极化性: 28.11965 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.85
• LOG S: -1.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4