1-(5-methanesulfonamido-2-methylphenyl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase编号: 866053
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCn2ncc(c2)C)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H23N5O3S/c1-12-10-18-21(11-12)8-4-7-17-16(22)19-15-9-14(6-5-13(15)2)20-25(3,23)24/h5-6,9-11,20H,4,7-8H2,1-3H3,(H2,17,19,22)
• InChIKey: VSLWJERZRPKEMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.026656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79047394
• LogD (pH = 7.4): 0.78970003
• Log P: 0.79060936
• 摩尔折射率: 109.1178 cm^3
• 极化性: 37.154816 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6