N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 409979
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1[nH]c2c(c1CNC1CCN(c3ccc(n4nccc4)cc3)CC1)CCC2
• Canonical SMILES: C1Cc2c(C1)[nH]nc2CNC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6/c1-3-19-20(4-1)24-25-21(19)15-22-16-9-13-26(14-10-16)17-5-7-18(8-6-17)27-12-2-11-23-27/h2,5-8,11-12,16,22H,1,3-4,9-10,13-15H2,(H,24,25)
• InChIKey: SPXSCNZAKXMGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: 1-[4-(1H-pyrazol-1-yl)phenyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2246942
• LogD (pH = 7.4): 1.5876746
• Log P: 2.6927745
• Molar Refractivity: 109.6952 cm^3
• Polarizability: 41.434143 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.09
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5