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

• ChemBase编号: 608209
• 分子式: C22H28FN7O
• 平均质量: 425.5024232
• 单一同位素质量: 425.23393677
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)CC)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H28FN7O/c1-3-29-16(2)17(14-25-29)15-28-11-8-20(9-12-28)30-21(7-10-24-30)27-22(31)26-19-6-4-5-18(23)13-19/h4-7,10,13-14,20H,3,8-9,11-12,15H2,1-2H3,(H2,26,27,31)
• InChIKey: JYQDEZQKBHRIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.34127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0659266
• LogD (pH = 7.4): 1.7070543
• Log P: 2.5140166
• 摩尔折射率: 143.2913 cm^3
• 极化性: 44.110905 Å^3
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -6.25
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5