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

• ChemBase编号: 521334
• 分子式: C22H26FN7O2
• 平均质量: 439.4859432
• 单一同位素质量: 439.21320133
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nc(cc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCn1ccc(n1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN7O2/c1-16-6-13-29(27-16)14-9-21(31)28-11-7-19(8-12-28)30-20(5-10-24-30)26-22(32)25-18-4-2-3-17(23)15-18/h2-6,10,13,15,19H,7-9,11-12,14H2,1H3,(H2,25,26,32)
• InChIKey: HNYGHKZNJYCMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): 1.5018909
• LogD (pH = 7.4): 1.5029649
• Log P: 1.5030265
• 摩尔折射率: 141.8414 cm^3
• 极化性: 44.00302 Å^3
• 极化表面积: 97.08 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: 1.49
• LOG S: -6.78
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 6