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

• ChemBase ID: 758368
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-16-17-7-9-18(10-8-17)22(28)23-14-19-13-21-15-25(11-4-12-26(21)24-19)20-5-2-1-3-6-20/h7-10,13,20,27H,1-6,11-12,14-16H2,(H,23,28)
• InChIKey: MMERNJFBSCWDBW-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)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(hydroxymethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5237095
• LogD (pH = 7.4): 1.2495258
• Log P: 2.0631206
• Molar Refractivity: 122.1736 cm^3
• Polarizability: 42.2563 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.47
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5