3-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea

• ChemBase编号: 551409
• 分子式: C15H19FN6O3S
• 平均质量: 382.4131632
• 单一同位素质量: 382.12233772
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)Nc1cc(NS(=O)(=O)C)ccc1F
• Canonical SMILES: O=C(NC(c1ncnn1C)C1CC1)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C15H19FN6O3S/c1-22-14(17-8-18-22)13(9-3-4-9)20-15(23)19-12-7-10(5-6-11(12)16)21-26(2,24)25/h5-9,13,21H,3-4H2,1-2H3,(H2,19,20,23)
• InChIKey: ZQDUJMQMEDGCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.682621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14837566
• LogD (pH = 7.4): 0.1464365
• Log P: 0.14844137
• 摩尔折射率: 105.0984 cm^3
• 极化性: 35.43741 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.37
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 5