N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase ID: 416451
• Molecular Formular: C15H20ClN7O2
• Molecular Mass: 365.818
• Monoisotopic Mass: 365.1367006
• SMILES: c12n(nc(c1)CNC(=O)CCc1nc(n[nH]1)Cl)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1[nH]nc(n1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H20ClN7O2/c1-10(24)22-5-2-6-23-12(9-22)7-11(21-23)8-17-14(25)4-3-13-18-15(16)20-19-13/h7H,2-6,8-9H2,1H3,(H,17,25)(H,18,19,20)
• InChIKey: XLBPESUJEMDURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(5-chloro-2H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92593914
• LogD (pH = 7.4): -0.96789724
• Log P: -0.9253465
• Molar Refractivity: 105.0526 cm^3
• Polarizability: 34.91275 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.2
• LOG S: -2.15
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 5