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

• ChemBase ID: 859095
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c12n(nc(c1)CNC(=O)CCn1c(ncc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-17-22-9-13-25(17)12-8-21(28)23-15-18-14-20-16-26(10-5-11-27(20)24-18)19-6-3-2-4-7-19/h9,13-14,19H,2-8,10-12,15-16H2,1H3,(H,23,28)
• InChIKey: BXTGAGDJQGCCAJ-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)-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4831483
• LogD (pH = 7.4): 0.05884231
• Log P: 1.1161543
• Molar Refractivity: 121.1777 cm^3
• Polarizability: 42.28355 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.58
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6