1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 368226
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: n1n(c(cc1C)C)CCCN1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C17H27N5/c1-15-13-16(2)22(19-15)10-4-8-20-11-5-17(6-12-20)14-21-9-3-7-18-21/h3,7,9,13,17H,4-6,8,10-12,14H2,1-2H3
• InChIKey: MPOPYDNGLIBXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(pyrazol-1-ylmethyl)piperidine
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8564125
• LogD (pH = 7.4): -0.5095813
• Log P: 1.5089849
• Molar Refractivity: 112.8295 cm^3
• Polarizability: 34.273716 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -3.83
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6