3-{5-cycloheptyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase ID: 514872
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C1CCCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(21-16-8-9-16)11-10-17-14-19-15-23(12-5-13-24(19)22-17)18-6-3-1-2-4-7-18/h14,16,18H,1-13,15H2,(H,21,25)
• InChIKey: KOWQZWGSJSAPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3236688
• LogD (pH = 7.4): 1.4482087
• Log P: 2.2333086
• Molar Refractivity: 111.3081 cm^3
• Polarizability: 38.905308 Å^3
• Polar Surface Area: 50.16 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: 1.98
• LOG S: -3.4
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5