1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,4-diazepane

• ChemBase ID: 389620
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CCCNCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1ccccc1)N1CCNCCC1
• InChI: InChI=1S/C19H25N5O/c25-19(23-9-4-7-20-8-10-23)18-13-17-15-22(11-12-24(17)21-18)14-16-5-2-1-3-6-16/h1-3,5-6,13,20H,4,7-12,14-15H2
• InChIKey: DZNDLEBEJYNJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1,4-diazepane
• Synonyms: 5-benzyl-2-(1,4-diazepan-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4193735
• LogD (pH = 7.4): -0.23698968
• Log P: 1.023326
• Molar Refractivity: 110.1458 cm^3
• Polarizability: 37.655582 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.93
• LOG S: -2.19
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3