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

• ChemBase ID: 382993
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1n2c(cc1CN1CCN(C(=O)C3CCCCC3)CC1)CNCC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nn2c(c1)CNCC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O/c24-18(15-4-2-1-3-5-15)22-10-8-21(9-11-22)14-16-12-17-13-19-6-7-23(17)20-16/h12,15,19H,1-11,13-14H2
• InChIKey: RLWWVCUUOXQREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3732399
• LogD (pH = 7.4): 0.48825803
• Log P: 0.91831565
• Molar Refractivity: 105.6619 cm^3
• Polarizability: 36.74892 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: 0.31
• LOG S: -3.19
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3