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

• ChemBase ID: 317568
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H29N7/c1-2-4-18-21-22-19(25(18)8-3-1)15-5-9-24(10-6-15)14-16-12-17-13-20-7-11-26(17)23-16/h12,15,20H,1-11,13-14H2
• InChIKey: OHIPEAXSEARTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-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-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-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): -3.2375011
• LogD (pH = 7.4): -0.11955093
• Log P: 0.50752586
• Molar Refractivity: 114.981 cm^3
• Polarizability: 38.992516 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: -0.24
• LOG S: -1.89
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 3