1-ethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 627964
• 分子式: C11H20N4O3S
• 平均质量: 288.3665
• 单一同位素质量: 288.12561152
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NCC1CNCCOC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C11H20N4O3S/c1-2-15-8-11(7-13-15)19(16,17)14-6-10-5-12-3-4-18-9-10/h7-8,10,12,14H,2-6,9H2,1H3
• InChIKey: OQTXEFDNBBEICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-N-(1,4-oxazepan-6-ylmethyl)pyrazole-4-sulfonamide
• 别名: 1-ethyl-N-(1,4-oxazepan-6-ylmethyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.042029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1137896
• LogD (pH = 7.4): -3.0206034
• Log P: -1.733885
• 摩尔折射率: 83.1209 cm^3
• 极化性: 28.642878 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: 0.4
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4