N-[(4-hydroxyazepan-4-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 689727
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: c1(S(=O)(=O)NCC2(CCNCCC2)O)c(nn(c1C)C)C
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)NCC1(O)CCNCCC1)C
• InChI: InChI=1S/C13H24N4O3S/c1-10-12(11(2)17(3)16-10)21(19,20)15-9-13(18)5-4-7-14-8-6-13/h14-15,18H,4-9H2,1-3H3
• InChIKey: XUWUFEZUJUYGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.187652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.241673
• LogD (pH = 7.4): -3.3154054
• Log P: -1.7746081
• 摩尔折射率: 92.7401 cm^3
• 极化性: 32.08104 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: 3
• Log P: -0.11
• LOG S: -0.41
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3