1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 640893
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C20H31N7/c1-2-5-19-22-23-20(26(19)9-3-1)16-6-11-25(12-7-16)15-17-13-18-14-21-8-4-10-27(18)24-17/h13,16,21H,1-12,14-15H2
• InChIKey: OAEDEESKXKOJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9698334
• LogD (pH = 7.4): -0.8837608
• Log P: 0.5674856
• Molar Refractivity: 119.8464 cm^3
• Polarizability: 40.83277 Å^3
• Polar Surface Area: 63.8 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: 0.15
• LOG S: -2.32
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 3