N-(1-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 605365
• Molecular Formular: C24H27N7O
• Molecular Mass: 429.51748
• Monoisotopic Mass: 429.22770852
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(n2c(NC(=O)c3cnccc3)ccn2)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)n2nccc2NC(=O)c2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C24H27N7O/c1-2-30-21-8-4-3-7-20(21)27-23(30)17-29-14-10-19(11-15-29)31-22(9-13-26-31)28-24(32)18-6-5-12-25-16-18/h3-9,12-13,16,19H,2,10-11,14-15,17H2,1H3,(H,28,32)
• InChIKey: VBFJVTCQRIAMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17335165
• LogD (pH = 7.4): 1.7619034
• Log P: 2.055797
• Molar Refractivity: 135.5378 cm^3
• Polarizability: 48.13117 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: 1.97
• LOG S: -5.14
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5