3-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 623445
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: n1(ncc(c1)NC(=O)NCCN1C(CO)CCCC1)Cc1c(F)cccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN5O2/c20-18-7-2-1-5-15(18)12-25-13-16(11-22-25)23-19(27)21-8-10-24-9-4-3-6-17(24)14-26/h1-2,5,7,11,13,17,26H,3-4,6,8-10,12,14H2,(H2,21,23,27)
• InChIKey: KFUSXFGQLFYSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 3-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N'-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.407582
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9683633
• LogD (pH = 7.4): 0.80531967
• Log P: 1.6347976
• 摩尔折射率: 114.3504 cm^3
• 极化性: 38.51475 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7