3-ethyl-1-(3-methanesulfonamido-4-methoxyphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 425266
• 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)N(CCn2nccc2)CC)ccc1OC)C
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)NS(=O)(=O)C)OC)CCn1cccn1
• InChI: InChI=1S/C16H23N5O4S/c1-4-20(10-11-21-9-5-8-17-21)16(22)18-13-6-7-15(25-2)14(12-13)19-26(3,23)24/h5-9,12,19H,4,10-11H2,1-3H3,(H,18,22)
• InChIKey: PBZXDAKKPPYQPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.493579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12260409
• LogD (pH = 7.4): -0.09194236
• Log P: 0.12661958
• 摩尔折射率: 110.2785 cm^3
• 极化性: 38.017612 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7