N-[(1S,2S)-2-hydroxycyclohexyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 511300
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H23N3O4/c1-24-16-8-4-5-9-17(16)25-11-12-10-14(21-20-12)18(23)19-13-6-2-3-7-15(13)22/h4-5,8-10,13,15,22H,2-3,6-7,11H2,1H3,(H,19,23)(H,20,21)/t13-,15-/m0/s1
• InChIKey: URYKGDOAGKFZRU-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-hydroxycyclohexyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-2-hydroxycyclohexyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1S*,2S*)-2-hydroxycyclohexyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7909892
• LogD (pH = 7.4): 1.7828659
• Log P: 1.7910951
• Molar Refractivity: 93.1407 cm^3
• Polarizability: 35.58548 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.29
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 6