3-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea

• ChemBase ID: 588514
• Molecular Formular: C22H27FN6O3
• Molecular Mass: 442.4865832
• Monoisotopic Mass: 442.21286697
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H27FN6O3/c1-15(30)28-11-3-6-19(28)21(31)27-12-8-18(9-13-27)29-20(7-10-24-29)26-22(32)25-17-5-2-4-16(23)14-17/h2,4-5,7,10,14,18-19H,3,6,8-9,11-13H2,1H3,(H2,25,26,32)/t19-/m0/s1
• InChIKey: CLUUXLDQILEEGQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC Traditional name: 3-(2-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• Synonyms: N-{1-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7682946
• LogD (pH = 7.4): 0.7683072
• Log P: 0.7683552
• Molar Refractivity: 129.1347 cm^3
• Polarizability: 43.71805 Å^3
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -5.16
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 4