5-(3-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 833853
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H23N3O4/c1-24-15-3-2-4-16(10-15)25-11-13-9-17(21-20-13)18(23)19-12-5-7-14(22)8-6-12/h2-4,9-10,12,14,22H,5-8,11H2,1H3,(H,19,23)(H,20,21)/t12-,14-
• InChIKey: IZIAPGMOQNIGSI-MQMHXKEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110086
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.479175
• LogD (pH = 7.4): 1.4711022
• Log P: 1.4792802
• Molar Refractivity: 93.4487 cm^3
• Polarizability: 35.584007 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: 1.55
• LOG S: -4.41
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5