1-(5-methanesulfonamido-2-methylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 346631
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2n(ccn2)C)CCC)c(cc1)C)C
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1C)NS(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C17H25N5O3S/c1-5-9-22(12-16-18-8-10-21(16)3)17(23)19-15-11-14(7-6-13(15)2)20-26(4,24)25/h6-8,10-11,20H,5,9,12H2,1-4H3,(H,19,23)
• InChIKey: HMYLWJARKOMFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonamido-2-methylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(5-methanesulfonamido-2-methylphenyl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N-[4-methyl-3-({[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.025959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44535336
• LogD (pH = 7.4): 0.9749616
• Log P: 0.99349934
• 摩尔折射率: 102.1792 cm^3
• 极化性: 38.988865 Å^3
• 极化表面积: 96.33 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: 1.58
• LOG S: -3.32
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6