N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 406808
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: O=C(N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H27N5O2/c1-14(27)23-19-11-15-5-2-3-6-18(15)21(19)24-20(28)8-7-16-12-17-13-22-9-4-10-26(17)25-16/h2-3,5-6,12,19,21-22H,4,7-11,13H2,1H3,(H,23,27)(H,24,28)/t19-,21-/m1/s1
• InChIKey: UJTZQAZAVDJWQS-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682999
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8492203
• LogD (pH = 7.4): -1.2277943
• Log P: 0.04661555
• Molar Refractivity: 117.8432 cm^3
• Polarizability: 41.22868 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.84
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5