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

• ChemBase ID: 351120
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-15-11-22-19(13-21-15)20(27)23-12-16-10-18-14-25(8-5-9-26(18)24-16)17-6-3-2-4-7-17/h10-11,13,17H,2-9,12,14H2,1H3,(H,23,27)
• InChIKey: UTJGDVAZLBQCMW-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)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6744852
• LogD (pH = 7.4): 0.0987513
• Log P: 0.9123461
• Molar Refractivity: 115.2634 cm^3
• Polarizability: 39.79067 Å^3
• Polar Surface Area: 75.94 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: 1.93
• LOG S: -3.54
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4