N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 315878
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)13-22(27)24-21-7-10-23-26(21)19-8-11-25(12-9-19)20-14-17-5-3-4-6-18(17)15-20/h3-7,10,16,19-20H,8-9,11-15H2,1-2H3,(H,24,27)
• InChIKey: UGDATPWHCXOVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.01658064
• LogD (pH = 7.4): 1.428309
• Log P: 3.2998269
• Molar Refractivity: 120.6527 cm^3
• Polarizability: 41.704647 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -5.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4