N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 577790
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c1-10-6-7-16(24-10)13-9-14(21-20-13)18(23)19-17-12-5-3-2-4-11(12)8-15(17)22/h2-7,9,15,17,22H,8H2,1H3,(H,19,23)(H,20,21)/t15-,17+/m0/s1
• InChIKey: YCHHMTVWPGWASV-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.685526
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.758147
• LogD (pH = 7.4): 1.7370342
• Log P: 1.7584246
• Molar Refractivity: 89.4577 cm^3
• Polarizability: 34.57177 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.54
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 3