1-(2-methylphenyl)-3-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 716243
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCOCC1)Nc1ccccc1C
• InChI: InChI=1S/C21H29N5O2/c1-16-4-2-3-5-19(16)23-21(27)24-20-6-11-22-26(20)18-7-12-25(13-8-18)17-9-14-28-15-10-17/h2-6,11,17-18H,7-10,12-15H2,1H3,(H2,23,24,27)
• InChIKey: UIMQRDSEHRESSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(2-methylphenyl)-3-{2-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(2-methylphenyl)-N'-{1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.710338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2517987
• LogD (pH = 7.4): 0.021319525
• Log P: 2.13722
• 摩尔折射率: 123.1773 cm^3
• 极化性: 41.758595 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -5.07
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4