1-ethyl-N,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 476628
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C17H23N3O2S/c1-4-20-13(2)17(12-18-20)23(21,22)19(3)16-11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,12,16H,4,7,9,11H2,1-3H3
• InChIKey: FUHSJZDJVXFCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-N,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-sulfonamide
• 别名: 1-ethyl-N,5-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7241142
• LogD (pH = 7.4): 2.724124
• Log P: 2.7241242
• 摩尔折射率: 103.6054 cm^3
• 极化性: 35.782047 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.65
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3