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

• ChemBase ID: 711884
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H30N6O/c1-2-8-25-11-7-21-19(25)15-24-9-4-10-26-18(14-24)12-17(23-26)13-22-20(27)16-5-3-6-16/h7,11-12,16H,2-6,8-10,13-15H2,1H3,(H,22,27)
• InChIKey: IGQUIWBGYTVSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.060104392
• LogD (pH = 7.4): 1.1015058
• Log P: 1.1835663
• Molar Refractivity: 116.7369 cm^3
• Polarizability: 40.438885 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.36
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7