N-{1-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide

• ChemBase ID: 447124
• Molecular Formular: C25H21N5O3
• Molecular Mass: 439.46594
• Monoisotopic Mass: 439.16443956
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H21N5O3/c31-24(19-5-3-11-26-14-19)28-21-15-27-30(17-21)22-9-7-18(8-10-22)25(32)29-12-13-33-23-6-2-1-4-20(23)16-29/h1-11,14-15,17H,12-13,16H2,(H,28,31)
• InChIKey: VXTLTRXXOSHCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]pyrazol-4-yl}pyridine-3-carboxamide
• Synonyms: N-{1-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6226034
• LogD (pH = 7.4): 2.6264956
• Log P: 2.6265461
• Molar Refractivity: 125.7749 cm^3
• Polarizability: 47.0132 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -5.71
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4