N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 641696
• Molecular Formular: C22H29N7O
• Molecular Mass: 407.51196
• Monoisotopic Mass: 407.24335858
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)c3cnccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H29N7O/c1-4-28-17(3)20(16(2)26-28)15-27-12-8-19(9-13-27)29-21(7-11-24-29)25-22(30)18-6-5-10-23-14-18/h5-7,10-11,14,19H,4,8-9,12-13,15H2,1-3H3,(H,25,30)
• InChIKey: SRESTZRVBPXVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5306464
• LogD (pH = 7.4): 0.24226534
• Log P: 1.231488
• Molar Refractivity: 141.0482 cm^3
• Polarizability: 44.14596 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.08
• LOG S: -5.0
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5