1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 700557
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)c(nn(c1C)C)C
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-17(13(2)20(3)19-12)24(21,22)18-11-14-8-9-23-16-7-5-4-6-15(16)10-14/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: FDOWGONAQDIRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
• 别名: 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.312489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.753022
• LogD (pH = 7.4): 1.7485391
• Log P: 1.7532159
• 摩尔折射率: 104.929 cm^3
• 极化性: 36.47738 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 3.01
• LOG S: -4.32
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3