N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N'-cyclopentylbutanediamide

• ChemBase ID: 833573
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: c12n(nc(c1)CNC(=O)CCC(=O)NC1CCCC1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H29N5O3/c1-14(25)23-9-4-10-24-17(13-23)11-16(22-24)12-20-18(26)7-8-19(27)21-15-5-2-3-6-15/h11,15H,2-10,12-13H2,1H3,(H,20,26)(H,21,27)
• InChIKey: KLFMJMVYHCZSMQ-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)-N'-cyclopentylbutanediamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N'-cyclopentylsuccinamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-cyclopentylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9998106
• LogD (pH = 7.4): -0.9997825
• Log P: -0.9997821
• Molar Refractivity: 111.9696 cm^3
• Polarizability: 38.81507 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.29
• LOG S: -2.15
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6