N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(4-sulfamoylphenyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 783115
• 分子式: C24H28FN5O3S
• 平均质量: 485.5742232
• 单一同位素质量: 485.189689
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(S(=O)(=O)N)cc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCc1ccc(cc1)S(=O)(=O)N)CC2)C
• InChI: InChI=1S/C24H28FN5O3S/c1-30-22-11-8-19(27-13-12-16-4-9-20(10-5-16)34(26,32)33)14-21(22)23(29-30)24(31)28-15-17-2-6-18(25)7-3-17/h2-7,9-10,19,27H,8,11-15H2,1H3,(H,28,31)(H2,26,32,33)
• InChIKey: RZAHJPKTEHFVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(4-sulfamoylphenyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(4-sulfamoylphenyl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-N-(4-fluorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.503518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6964708
• LogD (pH = 7.4): 0.2220143
• Log P: 2.1884298
• 摩尔折射率: 140.5343 cm^3
• 极化性: 49.35943 Å^3
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.77
• LOG S: -5.51
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 8