N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 313272
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)C(C)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H28N6O/c1-16(2)20-14-18(25-26-20)15-27-12-9-19(10-13-27)28-21(8-11-23-28)24-22(29)17-6-4-3-5-7-17/h3-8,11,14,16,19H,9-10,12-13,15H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: OZOLSVJJPXUASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: N-(2-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: N-(1-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.863959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2016183
• LogD (pH = 7.4): 2.6301641
• Log P: 2.8062735
• Molar Refractivity: 127.1224 cm^3
• Polarizability: 43.35719 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -5.43
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5