2-methoxy-N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase ID: 455933
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(19-6-5-16(2)27-19)7-10-23-8-4-9-24-18(13-23)11-17(22-24)12-21-20(25)14-26-3/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: QQAAUXVLJKWCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-({5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• Synonyms: 2-methoxy-N-({5-[3-(5-methyl-2-furyl)butyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.641861
• LogD (pH = 7.4): 0.13073799
• Log P: 0.92948025
• Molar Refractivity: 116.2612 cm^3
• Polarizability: 40.011097 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.78
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8