methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 649183
• Molecular Formular: C25H27N5
• Molecular Mass: 397.51538
• Monoisotopic Mass: 397.22664589
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N5/c1-30(17-24-22-9-5-6-10-23(22)27-28-24)16-21-15-26-29-25(21)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16-17H2,1H3,(H,26,29)(H,27,28)
• InChIKey: BPTVIZHOMLFBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6122668
• LogD (pH = 7.4): 5.0464683
• Log P: 5.2256045
• Molar Refractivity: 123.48 cm^3
• Polarizability: 49.100933 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.74
• LOG S: -4.87
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6