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

• ChemBase ID: 518149
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H27N5O/c26-20(16-5-7-18(8-6-16)24-10-2-1-3-11-24)22-14-17-13-19-15-21-9-4-12-25(19)23-17/h5-8,13,21H,1-4,9-12,14-15H2,(H,22,26)
• InChIKey: MPTNCYNUSBYPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2944429
• LogD (pH = 7.4): 0.34930244
• Log P: 1.606562
• Molar Refractivity: 115.6194 cm^3
• Polarizability: 39.097744 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.06
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4