3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[(3-hydroxypiperidin-3-yl)methyl]urea

• ChemBase编号: 379836
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)NCC1(O)CNCCC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)NCC1(O)CCCNC1
• InChI: InChI=1S/C18H24ClN5O2/c1-13-9-22-24(10-14-5-2-3-6-15(14)19)16(13)23-17(25)21-12-18(26)7-4-8-20-11-18/h2-3,5-6,9,20,26H,4,7-8,10-12H2,1H3,(H2,21,23,25)
• InChIKey: LQOSXVGUBJBSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• IUPAC传统名: 3-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-[(3-hydroxypiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.6348095
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3930827
• LogD (pH = 7.4): -0.38815278
• Log P: 1.7950048
• 摩尔折射率: 113.2272 cm^3
• 极化性: 38.80145 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.79
• LOG S: -3.48
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5