3-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 581463
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NC(c1c(nn(c1C)CC)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CCn1nc(c(c1C)C(NS(=O)(=O)c1cccc(c1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-7-22-14(4)17(12(2)19-22)13(3)20-26(24,25)16-10-8-9-15(11-16)18(23)21(5)6/h8-11,13,20H,7H2,1-6H3
• InChIKey: OQCVPLNEDTYDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.857906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3557272
• LogD (pH = 7.4): 1.3562315
• Log P: 1.3575927
• 摩尔折射率: 114.409 cm^3
• 极化性: 39.35414 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5