3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase编号: 864298
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(NS(=O)(=O)C)ccc1C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H24N6O3S/c1-11-6-7-14(21-26(4,24)25)10-15(11)19-16(23)17-8-5-9-22-13(3)18-12(2)20-22/h6-7,10,21H,5,8-9H2,1-4H3,(H2,17,19,23)
• InChIKey: SXXJOCBQVUZYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-{3-[({[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}carbonyl)amino]-4-methylphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.61894923
• LogD (pH = 7.4): 0.61896944
• Log P: 0.61991787
• 摩尔折射率: 112.3158 cm^3
• 极化性: 38.062202 Å^3
• 极化表面积: 118.01 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: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 6