4-phenyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}azepane

• ChemBase ID: 774919
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1n2c(cc1CN1CCC(c3ccccc3)CCC1)CNCC2
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H26N4/c1-2-5-16(6-3-1)17-7-4-10-22(11-8-17)15-18-13-19-14-20-9-12-23(19)21-18/h1-3,5-6,13,17,20H,4,7-12,14-15H2
• InChIKey: KGUCVGHVBPIMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}azepane
• IUPAC Traditional name: 4-phenyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}azepane
• Synonyms: 2-[(4-phenyl-1-azepanyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9277867
• LogD (pH = 7.4): 1.3354237
• Log P: 2.4465575
• Molar Refractivity: 105.525 cm^3
• Polarizability: 36.601574 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -1.85
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3