N-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-[(3-methylbutyl)amino]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 577497
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2[nH]nc(c2)C)cc(c1)NCCC(C)C)Nc1ccccc1
• Canonical SMILES: CC(CCNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCc1[nH]nc(c1)C)C
• InChI: InChI=1S/C23H29N5O3S/c1-16(2)9-10-24-20-12-18(23(29)25-15-21-11-17(3)26-27-21)13-22(14-20)32(30,31)28-19-7-5-4-6-8-19/h4-8,11-14,16,24,28H,9-10,15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: FJNABYPWRZJHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-[(3-methylbutyl)amino]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-3-[(3-methylbutyl)amino]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(3-methylbutyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.680065
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.6936297
• LogD (pH = 7.4): 2.540956
• Log P: 2.6989522
• 摩尔折射率: 128.2503 cm^3
• 极化性: 48.38119 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.8
• LOG S: -5.88
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 8