{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 588577
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H29N5/c1-26(16-21-23-12-13-24-21)14-20-15-27(2)25-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-13,15,17H,3-7,14,16H2,1-2H3,(H,23,24)
• InChIKey: NCULZWVOQHYPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9988723
• LogD (pH = 7.4): 4.0743213
• Log P: 4.1697373
• Molar Refractivity: 121.3543 cm^3
• Polarizability: 43.59402 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.09
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6