3-methyl-1-[3-(methylsulfamoyl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 571547
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2n[nH]c3c2CCCC3)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H23N5O3S/c1-18-26(24,25)13-7-5-6-12(10-13)19-17(23)22(2)11-16-14-8-3-4-9-15(14)20-21-16/h5-7,10,18H,3-4,8-9,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: RMJXXUKULIFRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(methylsulfamoyl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[3-(methylsulfamoyl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N-methyl-3-({[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4808234
• LogD (pH = 7.4): 1.480049
• Log P: 1.4809465
• 摩尔折射率: 101.7372 cm^3
• 极化性: 38.234604 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4