N-[(3R,4R)-3-hydroxy-1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 620653
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)7-12-8-14(23-22-12)18(27)24-6-3-13(16(25)10-24)21-17(26)15-9-19-4-5-20-15/h4-5,8-9,11,13,16,25H,3,6-7,10H2,1-2H3,(H,21,26)(H,22,23)/t13-,16-/m1/s1
• InChIKey: SEHIRUGNWSVNHB-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.750691
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.79681253
• LogD (pH = 7.4): -0.79855984
• Log P: -0.79667324
• Molar Refractivity: 98.7701 cm^3
• Polarizability: 37.09629 Å^3
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.21
• LOG S: -2.19
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5