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

• ChemBase编号: 710028
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O2/c1-16-6-7-18(14-17(16)2)23(31)29-12-9-21(10-13-29)30-22(8-11-26-30)28-24(32)27-20-5-3-4-19(25)15-20/h3-8,11,14-15,21H,9-10,12-13H2,1-2H3,(H2,27,28,32)
• InChIKey: SVEBILIJQWCADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(3,4-dimethylbenzoyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.913165
• LogD (pH = 7.4): 3.9131777
• Log P: 3.913226
• 摩尔折射率: 134.9011 cm^3
• 极化性: 45.010345 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: 3.21
• LOG S: -7.93
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4