4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-4-carboxamide

• ChemBase ID: 385819
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1n2c(cc1CN1CCC(N3CCCCC3)(C(=O)N)CC1)CNCC2
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1nn2c(c1)CNCC2)N1CCCCC1
• InChI: InChI=1S/C18H30N6O/c19-17(25)18(23-7-2-1-3-8-23)4-9-22(10-5-18)14-15-12-16-13-20-6-11-24(16)21-15/h12,20H,1-11,13-14H2,(H2,19,25)
• InChIKey: ZRPXRWCOUVJCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 4-(piperidin-1-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine-4-carboxamide
• Synonyms: 1'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.745735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.9294944
• LogD (pH = 7.4): -2.2588367
• Log P: -0.49284035
• Molar Refractivity: 109.6781 cm^3
• Polarizability: 38.27679 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.8
• LOG S: -2.35
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 4