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

• ChemBase ID: 403792
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: n1n2c(cc1CN1CCCCCCC1)CNCCC2
• Canonical SMILES: C1CCCN(CCC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C15H26N4/c1-2-4-8-18(9-5-3-1)13-14-11-15-12-16-7-6-10-19(15)17-14/h11,16H,1-10,12-13H2
• InChIKey: BFEVDCUNVPZJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}azocane
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}azocane
• Synonyms: 2-(1-azocanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8746557
• LogD (pH = 7.4): -0.48291382
• Log P: 1.5302627
• Molar Refractivity: 90.3478 cm^3
• Polarizability: 30.750278 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -1.27
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2