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

• ChemBase编号: 508038
• 分子式: C21H24FN7O2
• 平均质量: 425.4593632
• 单一同位素质量: 425.19755126
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cn(nc2)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN7O2/c1-2-28-14-15(13-24-28)20(30)27-10-7-18(8-11-27)29-19(6-9-23-29)26-21(31)25-17-5-3-4-16(22)12-17/h3-6,9,12-14,18H,2,7-8,10-11H2,1H3,(H2,25,26,31)
• InChIKey: GJXMWDFQEQYGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(1-ethylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6709776
• LogD (pH = 7.4): 1.6710029
• Log P: 1.671051
• 摩尔折射率: 138.4707 cm^3
• 极化性: 41.97082 Å^3
• 极化表面积: 97.08 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -7.05
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4