[3-(1H-imidazol-1-yl)propyl]({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 513297
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCCCn1cncc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCCCn1cncc1
• InChI: InChI=1S/C23H25N5O/c1-27-17-20(16-24-12-5-14-28-15-13-25-18-28)23(26-27)19-8-10-22(11-9-19)29-21-6-3-2-4-7-21/h2-4,6-11,13,15,17-18,24H,5,12,14,16H2,1H3
• InChIKey: KCEFQTQCNXZEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl]({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl]({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26327106
• LogD (pH = 7.4): 1.191413
• Log P: 3.4597042
• Molar Refractivity: 126.0203 cm^3
• Polarizability: 45.431534 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: 3.76
• LOG S: -4.95
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 9