3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea

• ChemBase编号: 852568
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCC1CCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H27N5O3S/c1-5-20-12(3)14(11(2)18-20)17-15(21)16-9-13-7-6-8-19(10-13)24(4,22)23/h13H,5-10H2,1-4H3,(H2,16,17,21)
• InChIKey: OOSRLQHHFYIYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.410133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5331053
• LogD (pH = 7.4): -0.532466
• Log P: -0.532417
• 摩尔折射率: 105.9301 cm^3
• 极化性: 35.99772 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4