3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

• ChemBase编号: 341942
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-16-19(15-24(2)23-16)22-20(26)21-14-18-9-12-25(13-10-18)11-8-17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3,(H2,21,22,26)
• InChIKey: VRDAVSLXLJLKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• IUPAC传统名: 3-(1,3-dimethylpyrazol-4-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.314998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1694905
• LogD (pH = 7.4): 0.24993227
• Log P: 2.1608582
• 摩尔折射率: 117.626 cm^3
• 极化性: 39.881123 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6