N-[1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase ID: 647715
• Molecular Formular: C25H34N6O2
• Molecular Mass: 450.57646
• Monoisotopic Mass: 450.27432436
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C25H34N6O2/c1-19(2)15-25(32)28-24-7-11-27-31(24)22-8-13-29(14-9-22)17-20-5-6-23(33-3)21(16-20)18-30-12-4-10-26-30/h4-7,10-12,16,19,22H,8-9,13-15,17-18H2,1-3H3,(H,28,32)
• InChIKey: SPNWSQSVJWLVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC Traditional name: N-[2-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• Synonyms: N-(1-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2028644
• LogD (pH = 7.4): 1.9755778
• Log P: 2.906172
• Molar Refractivity: 152.8971 cm^3
• Polarizability: 49.580765 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.79
• LOG S: -6.08
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7