N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 396551
• Molecular Formular: C23H30N6
• Molecular Mass: 390.5245
• Monoisotopic Mass: 390.25319499
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(NCc3n[nH]c(c3)C3CC3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C23H30N6/c1-16-13-17(2)29(27-16)22-7-5-21(6-8-22)28-11-9-19(10-12-28)24-15-20-14-23(26-25-20)18-3-4-18/h5-8,13-14,18-19,24H,3-4,9-12,15H2,1-2H3,(H,25,26)
• InChIKey: QQOBOUYPBAZQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.075855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02044703
• LogD (pH = 7.4): 1.8183523
• Log P: 2.8752575
• Molar Refractivity: 118.8668 cm^3
• Polarizability: 45.04064 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -3.89
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6