3-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 434606
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O2/c1-2-4-18(26)24-11-8-16(9-12-24)25-17(7-10-21-25)23-19(27)22-15-6-3-5-14(20)13-15/h3,5-7,10,13,16H,8-9,11-12H2,1H3,(H2,22,23,27)
• InChIKey: OODMEUCRDQIIPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2738934
• LogD (pH = 7.4): 2.2739062
• Log P: 2.2739542
• 摩尔折射率: 112.7893 cm^3
• 极化性: 36.5789 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -6.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4