methyl 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxylate

• ChemBase ID: 585245
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: n1n2c(cc1CN1CCN(C(=O)OC)CC1)CNCCC2
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H23N5O2/c1-21-14(20)18-7-5-17(6-8-18)11-12-9-13-10-15-3-2-4-19(13)16-12/h9,15H,2-8,10-11H2,1H3
• InChIKey: UDAAOLNYZUMVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxylate
• Synonyms: methyl 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.566541
• LogD (pH = 7.4): -1.7757958
• Log P: -0.51593566
• Molar Refractivity: 90.9487 cm^3
• Polarizability: 30.828205 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.26
• LOG S: -0.57
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3