3-[5-(3-chlorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 448423
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C(=O)c1cc(Cl)ccc1)C2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H25ClN4O2/c1-14(2)22-19(26)8-7-17-12-18-13-24(9-4-10-25(18)23-17)20(27)15-5-3-6-16(21)11-15/h3,5-6,11-12,14H,4,7-10,13H2,1-2H3,(H,22,26)
• InChIKey: HVRYVJRCTJOEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-chlorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[5-(3-chlorobenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide
• Synonyms: 3-[5-(3-chlorobenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9823521
• LogD (pH = 7.4): 1.9824008
• Log P: 1.9824014
• Molar Refractivity: 117.3956 cm^3
• Polarizability: 40.34483 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.79
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5