N-[(1-hydroxycyclohexyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 538561
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H23N3O3/c1-24-14-7-5-6-13(10-14)16-15(11-20-21-16)17(22)19-12-18(23)8-3-2-4-9-18/h5-7,10-11,23H,2-4,8-9,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QXWCQGCAMCVICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2600396
• LogD (pH = 7.4): 2.2581534
• Log P: 2.2600877
• Molar Refractivity: 92.144 cm^3
• Polarizability: 36.221985 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -3.16
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5