N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 559092
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H20N6O3/c25-16-11-24(10-12-1-2-17(27-12)14-3-5-21-23-14)8-4-13(16)22-18(26)15-9-19-6-7-20-15/h1-3,5-7,9,13,16,25H,4,8,10-11H2,(H,21,23)(H,22,26)/t13-,16-/m1/s1
• InChIKey: GTNILMHHXUSRFD-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-((3R*,4R*)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.029758
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7847004
• LogD (pH = 7.4): -1.0854526
• Log P: -0.6234403
• Molar Refractivity: 97.2281 cm^3
• Polarizability: 38.094414 Å^3
• Polar Surface Area: 120.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.65
• LOG S: -2.64
• Polar Surface Area: 120.17 Å^2
• Rotatable Bonds: 5