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

• ChemBase ID: 858332
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(CC2)NCCCn2nccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C22H30N6/c1-18-17-19(2)28(25-18)22-7-5-21(6-8-22)26-15-9-20(10-16-26)23-11-3-13-27-14-4-12-24-27/h4-8,12,14,17,20,23H,3,9-11,13,15-16H2,1-2H3
• InChIKey: JVPPKTJTGAUVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9409327
• LogD (pH = 7.4): -0.3842391
• Log P: 2.4313385
• Molar Refractivity: 126.6037 cm^3
• Polarizability: 43.933136 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -3.66
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 7