1-(3-fluorophenyl)-3-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 626069
• 分子式: C19H19FN6O2S
• 平均质量: 414.4565632
• 单一同位素质量: 414.1274231
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H19FN6O2S/c20-13-2-1-3-14(10-13)23-19(28)24-17-4-7-22-26(17)15-5-8-25(9-6-15)18(27)16-11-29-12-21-16/h1-4,7,10-12,15H,5-6,8-9H2,(H2,23,24,28)
• InChIKey: LHKGQBXYVLHTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9309651
• LogD (pH = 7.4): 1.9309782
• Log P: 1.9310262
• 摩尔折射率: 119.6551 cm^3
• 极化性: 39.399208 Å^3
• 极化表面积: 92.15 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: 0.99
• LOG S: -6.43
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4