N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 480482
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: n1(nc(cc1C)C)CC(NC1CCN(c2cc(n3nccc3)ccc2)CC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H30N6/c1-17-14-19(3)28(25-17)16-18(2)24-20-8-12-26(13-9-20)21-6-4-7-22(15-21)27-11-5-10-23-27/h4-7,10-11,14-15,18,20,24H,8-9,12-13,16H2,1-3H3
• InChIKey: SAZZMSCZIXHNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.44007722
• LogD (pH = 7.4): 0.34392574
• Log P: 2.7879539
• Molar Refractivity: 126.1571 cm^3
• Polarizability: 43.937706 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.26
• LOG S: -3.73
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3