3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 437333
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-21-16(15(11-18-21)12-5-3-2-4-6-12)20-17(23)19-13-7-9-14(22)10-8-13/h2-6,11,13-14,22H,7-10H2,1H3,(H2,19,20,23)/t13-,14-
• InChIKey: DZXXMMUYXCQWGQ-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-(2-methyl-4-phenylpyrazol-3-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• Synonyms: N-(trans-4-hydroxycyclohexyl)-N'-(1-methyl-4-phenyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160626
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6779841
• LogD (pH = 7.4): 1.678014
• Log P: 1.6780151
• Molar Refractivity: 100.471 cm^3
• Polarizability: 34.961533 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.04
• LOG S: -3.23
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3