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

• ChemBase编号: 467300
• 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)Cn2nc(cc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN7O2/c1-15-6-12-28(26-15)14-20(30)27-10-7-18(8-11-27)29-19(5-9-23-29)25-21(31)24-17-4-2-3-16(22)13-17/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H2,24,25,31)
• InChIKey: NIJMTNUGNNRZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.2650675
• LogD (pH = 7.4): 1.2659545
• Log P: 1.2660137
• 摩尔折射率: 137.142 cm^3
• 极化性: 42.17235 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: 1.44
• LOG S: -6.43
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5