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

• ChemBase ID: 544103
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)24-22(28)7-5-19-13-20-15-26(10-3-11-27(20)25-19)14-17-4-6-21-18(12-17)8-9-23-21/h4,6,8-9,12-13,16,23H,3,5,7,10-11,14-15H2,1-2H3,(H,24,28)
• InChIKey: JAFQAFOJWDFHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15583366
• LogD (pH = 7.4): 1.7817718
• Log P: 2.120523
• Molar Refractivity: 123.3482 cm^3
• Polarizability: 44.1264 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.99
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6