{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase ID: 399867
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNC(CCn1nccc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNC(CCn1cccn1)C)c1ccccc1
• InChI: InChI=1S/C24H27N5O/c1-19(12-15-28-14-7-13-26-28)25-17-21-18-29(22-9-4-3-5-10-22)27-24(21)20-8-6-11-23(16-20)30-2/h3-11,13-14,16,18-19,25H,12,15,17H2,1-2H3
• InChIKey: CYJCKKJGRWWOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC Traditional name: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[4-(pyrazol-1-yl)butan-2-yl]amine
• Synonyms: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-1-yl)-2-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0031954
• LogD (pH = 7.4): 1.9532983
• Log P: 4.198933
• Molar Refractivity: 131.1717 cm^3
• Polarizability: 47.999435 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.26
• LOG S: -5.35
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 8