N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 623174
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-25-12-6-10-19(25)17-13-18(24-23-17)21(26)22-16-9-5-11-20(16)27-14-15-7-3-2-4-8-15/h2-4,6-8,10,12-13,16,20H,5,9,11,14H2,1H3,(H,22,26)(H,23,24)/t16-,20-/m1/s1
• InChIKey: AXEZMLPTJCUOTP-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.371434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1757143
• LogD (pH = 7.4): 3.1712818
• Log P: 3.1757822
• Molar Refractivity: 105.0337 cm^3
• Polarizability: 40.994335 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.68
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 6