1-(3-fluorophenyl)-3-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 382690
• 分子式: C19H21FN6OS
• 平均质量: 400.4730432
• 单一同位素质量: 400.14815854
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nccs1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H21FN6OS/c20-14-2-1-3-15(12-14)23-19(27)24-17-4-7-22-26(17)16-5-9-25(10-6-16)13-18-21-8-11-28-18/h1-4,7-8,11-12,16H,5-6,9-10,13H2,(H2,23,24,27)
• InChIKey: DILADMAQAICNMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7282108
• LogD (pH = 7.4): 2.1088562
• Log P: 2.2617466
• 摩尔折射率: 119.025 cm^3
• 极化性: 39.75692 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -5.29
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5