1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase ID: 663720
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1([C@H]2C[C@H](N(C2)Cc2ccccc2)C1)C(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2Cc1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H29N5O/c28-22(8-7-18-11-19-13-23-9-4-10-27(19)24-18)26-16-20-12-21(26)15-25(20)14-17-5-2-1-3-6-17/h1-3,5-6,11,20-21,23H,4,7-10,12-16H2/t20-,21-/m0/s1
• InChIKey: GEMVIALNJLCTLH-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• Synonyms: 2-{3-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.066724
• LogD (pH = 7.4): -0.7610715
• Log P: 0.9440947
• Molar Refractivity: 120.9832 cm^3
• Polarizability: 42.65977 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.57
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5