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

• ChemBase ID: 735180
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c2n(c3cc(C(=O)NC)c(cc3)OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H22N6O2/c1-20-19(26)15-10-13(4-5-17(15)27-2)24-9-7-22-18(24)16-11-14-12-21-6-3-8-25(14)23-16/h4-5,7,9-11,21H,3,6,8,12H2,1-2H3,(H,20,26)
• InChIKey: WKCFARGPOMBNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: 2-methoxy-N-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)benzamide
• Synonyms: 2-methoxy-N-methyl-5-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1796
• LogD (pH = 7.4): -0.5895117
• Log P: 0.8583208
• Molar Refractivity: 134.0996 cm^3
• Polarizability: 39.770203 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.32
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 4