1-(4-methanesulfonylphenyl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase编号: 642950
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1n(c(c(c1C)C)C)CCCNC(=O)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12-13(2)20-21(14(12)3)11-5-10-18-17(22)19-15-6-8-16(9-7-15)25(4,23)24/h6-9H,5,10-11H2,1-4H3,(H2,18,19,22)
• InChIKey: NFNRBGNHXYWPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propyl]urea
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-[3-(trimethylpyrazol-1-yl)propyl]urea
• 别名: N-[4-(methylsulfonyl)phenyl]-N'-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.717515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0725679
• LogD (pH = 7.4): 1.0752524
• Log P: 1.0752888
• 摩尔折射率: 111.1382 cm^3
• 极化性: 37.726704 Å^3
• 极化表面积: 93.09 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: 1.95
• LOG S: -3.52
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6