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

• ChemBase ID: 545228
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-14-19(27-15(2)22-14)20(26)21-12-16-11-18-13-24(9-6-10-25(18)23-16)17-7-4-3-5-8-17/h11,17H,3-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: WREWFBJGSGMPQP-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)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6400328
• LogD (pH = 7.4): 0.13320316
• Log P: 0.94679785
• Molar Refractivity: 114.9768 cm^3
• Polarizability: 39.34395 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.73
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4