N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide

• ChemBase ID: 746497
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-20-12-16(8-9-22-20)21(27)23-14-17-13-19-15-25(10-5-11-26(19)24-17)18-6-3-2-4-7-18/h8-9,12-13,18H,2-7,10-11,14-15H2,1H3,(H,23,27)
• InChIKey: XMZPBBCFLYPGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.611136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.537273
• LogD (pH = 7.4): 1.235989
• Log P: 2.0495844
• Molar Refractivity: 119.9775 cm^3
• Polarizability: 41.4338 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.68
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5