N-[(4-hydroxyazepan-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 634662
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: CC(n1ncc(c1)C(=O)NCC1(O)CCNCCC1)C
• InChI: InChI=1S/C14H24N4O2/c1-11(2)18-9-12(8-17-18)13(19)16-10-14(20)4-3-6-15-7-5-14/h8-9,11,15,20H,3-7,10H2,1-2H3,(H,16,19)
• InChIKey: PGJZKMIMEYVVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.335702
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.563363
• LogD (pH = 7.4): -2.7143795
• Log P: -0.35640723
• 摩尔折射率: 89.0868 cm^3
• 极化性: 29.74796 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: -0.25
• LOG S: -2.34
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4