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

• ChemBase编号: 651944
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(c2n(ncc2)C)CC)ccc1OC)C
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1ccc(c(c1)NS(=O)(=O)C)OC
• InChI: InChI=1S/C16H23N5O4S/c1-5-12(14-8-9-17-21(14)2)19-16(22)18-11-6-7-15(25-3)13(10-11)20-26(4,23)24/h6-10,12,20H,5H2,1-4H3,(H2,18,19,22)
• InChIKey: FLTXQVTUTLLQPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4940395
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.32400513
• LogD (pH = 7.4): 0.10959166
• Log P: 0.32798636
• 摩尔折射率: 109.9771 cm^3
• 极化性: 37.93784 Å^3
• 极化表面积: 114.35 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: 0.62
• LOG S: -2.51
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6