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

• ChemBase编号: 737417
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H24FN5O2/c1-16-4-2-5-17(14-16)22(30)28-12-9-20(10-13-28)29-21(8-11-25-29)27-23(31)26-19-7-3-6-18(24)15-19/h2-8,11,14-15,20H,9-10,12-13H2,1H3,(H2,26,27,31)
• InChIKey: YQUFHGGVZNBQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(3-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}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): 3.3997436
• LogD (pH = 7.4): 3.3997564
• Log P: 3.3998044
• 摩尔折射率: 129.8599 cm^3
• 极化性: 43.25047 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: 2.76
• LOG S: -7.52
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4