3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide

• ChemBase编号: 830965
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCCC2)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H26N4O3S/c1-3-11-20-19(24)14-7-6-8-15(12-14)27(25,26)23(2)13-18-16-9-4-5-10-17(16)21-22-18/h6-8,12H,3-5,9-11,13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PWTBUMPFHBTSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• IUPAC传统名: 3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)sulfamoyl]-N-propylbenzamide
• 别名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]sulfonyl}-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.994985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3066437
• LogD (pH = 7.4): 2.3067508
• Log P: 2.3067522
• 摩尔折射率: 106.5485 cm^3
• 极化性: 40.55081 Å^3
• 极化表面积: 95.16 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: 3.12
• LOG S: -4.71
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6