1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase ID: 697007
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)CCc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H26N6O/c28-20(9-8-15-13-16-14-22-10-4-12-27(16)25-15)26-11-3-7-19(26)21-23-17-5-1-2-6-18(17)24-21/h1-2,5-6,13,19,22H,3-4,7-12,14H2,(H,23,24)
• InChIKey: IIVXPMFFOFGPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• Synonyms: 2-{3-[2-(1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9367903
• LogD (pH = 7.4): -0.20980777
• Log P: 1.0661845
• Molar Refractivity: 118.2201 cm^3
• Polarizability: 42.495487 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.58
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4