3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[(1S,2S)-2-hydroxycyclohexyl]urea

• ChemBase ID: 627649
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)Cl)C)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H23ClN4O2/c1-12-9-17(21-18(25)20-15-7-2-3-8-16(15)24)23(22-12)11-13-5-4-6-14(19)10-13/h4-6,9-10,15-16,24H,2-3,7-8,11H2,1H3,(H2,20,21,25)/t15-,16-/m0/s1
• InChIKey: XWWQVVUXJHJOIW-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• Synonyms: N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(1S*,2S*)-2-hydroxycyclohexyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250345
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.802003
• LogD (pH = 7.4): 2.802486
• Log P: 2.8024926
• Molar Refractivity: 109.0357 cm^3
• Polarizability: 37.265083 Å^3
• Polar Surface Area: 79.18 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: 2.89
• LOG S: -4.31
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4