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

• ChemBase ID: 583392
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-21-8-3-2-7-18(21)16-24-11-6-14-26-20(17-24)15-19(23-26)9-10-22(27)25-12-4-5-13-25/h2-3,7-8,15H,4-6,9-14,16-17H2,1H3
• InChIKey: KGJTZYOWFJDSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.02728082
• LogD (pH = 7.4): 1.4889059
• Log P: 1.7201803
• Molar Refractivity: 121.9952 cm^3
• Polarizability: 42.535465 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.38
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6