N,N-diethyl-3-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 323286
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NC(c1n(ncc1)C)CC)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCC(c1ccnn1C)NS(=O)(=O)c1cccc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H26N4O3S/c1-5-16(17-11-12-19-21(17)4)20-26(24,25)15-10-8-9-14(13-15)18(23)22(6-2)7-3/h8-13,16,20H,5-7H2,1-4H3
• InChIKey: ZUFIWZVQKHZCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-diethyl-3-{[1-(2-methylpyrazol-3-yl)propyl]sulfamoyl}benzamide
• 别名: N,N-diethyl-3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.852574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8258739
• LogD (pH = 7.4): 1.8246369
• Log P: 1.8259927
• 摩尔折射率: 113.8179 cm^3
• 极化性: 39.50962 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7