4-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-2,1,3-benzoxadiazole

• ChemBase ID: 563010
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H23FN6O/c20-15-5-8-25(11-15)12-16-9-17-13-24(6-2-7-26(17)21-16)10-14-3-1-4-18-19(14)23-27-22-18/h1,3-4,9,15H,2,5-8,10-13H2/t15-/m0/s1
• InChIKey: QVASGIYJQHUGAA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-2,1,3-benzoxadiazole
• Synonyms: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0147039
• LogD (pH = 7.4): 1.0918498
• Log P: 1.3974947
• Molar Refractivity: 112.1547 cm^3
• Polarizability: 38.987083 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.34
• LOG S: -2.49
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4