3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea

• ChemBase编号: 855053
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-12-11-17-21(14-5-3-4-6-14)15(12)19-16(22)18-13-7-9-20(10-8-13)25(2,23)24/h11,13-14H,3-10H2,1-2H3,(H2,18,19,22)
• InChIKey: SOOWBZRIHSWSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.859527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23504807
• LogD (pH = 7.4): 0.23509951
• Log P: 0.23510031
• 摩尔折射率: 107.4288 cm^3
• 极化性: 37.192276 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3