3,4-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 479116
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(CCn2nccc2)C)cc(c1C)C)N
• Canonical SMILES: CC(NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)CCn1cccn1
• InChI: InChI=1S/C16H22N4O3S/c1-11-9-14(10-15(13(11)3)24(17,22)23)16(21)19-12(2)5-8-20-7-4-6-18-20/h4,6-7,9-10,12H,5,8H2,1-3H3,(H,19,21)(H2,17,22,23)
• InChIKey: CKOKACZPHAVKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[4-(pyrazol-1-yl)butan-2-yl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.178345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.386407
• LogD (pH = 7.4): 1.3859093
• Log P: 1.3865514
• 摩尔折射率: 104.55 cm^3
• 极化性: 35.77501 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6