3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-[(1s,4s)-4-aminocyclohexyl]urea

• ChemBase ID: 586265
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O/c18-13-3-1-2-12(10-13)11-23-16(8-9-20-23)22-17(24)21-15-6-4-14(19)5-7-15/h1-3,8-10,14-15H,4-7,11,19H2,(H2,21,22,24)/t14-,15+
• InChIKey: VYOZWOFCQUFHOR-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-[(1s,4s)-4-aminocyclohexyl]urea
• IUPAC Traditional name: 3-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-1-[(1s,4s)-4-aminocyclohexyl]urea
• Synonyms: N-(cis-4-aminocyclohexyl)-N'-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291332
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.231768
• LogD (pH = 7.4): -0.7784279
• Log P: 1.7910831
• Molar Refractivity: 101.8213 cm^3
• Polarizability: 34.19485 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.8
• LOG S: -3.15
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4