3-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 741366
• 分子式: C22H25FN6O2
• 平均质量: 424.4713032
• 单一同位素质量: 424.20230229
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)Nc4cc(F)ccc4)ccn3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]c(cc1C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H25FN6O2/c1-14-12-15(2)25-20(14)21(30)28-10-7-18(8-11-28)29-19(6-9-24-29)27-22(31)26-17-5-3-4-16(23)13-17/h3-6,9,12-13,18,25H,7-8,10-11H2,1-2H3,(H2,26,27,31)
• InChIKey: NMYPYFFKMMQOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-(1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.340921
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5991902
• LogD (pH = 7.4): 2.5992029
• Log P: 2.599251
• 摩尔折射率: 129.6459 cm^3
• 极化性: 42.758068 Å^3
• 极化表面积: 95.05 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: 3
• Log P: 2.27
• LOG S: -7.93
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4