N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide

• ChemBase ID: 630825
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1ncccc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-21-19(9-5-10-22-21)20(27)23-14-16-13-18-15-25(11-6-12-26(18)24-16)17-7-3-2-4-8-17/h5,9-10,13,17H,2-4,6-8,11-12,14-15H2,1H3,(H,23,27)
• InChIKey: RFHWEJZMSBPCMI-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-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5373109
• LogD (pH = 7.4): 1.2359878
• Log P: 2.0495844
• Molar Refractivity: 119.9775 cm^3
• Polarizability: 41.436325 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: 2.56
• LOG S: -4.18
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5