{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amine

• ChemBase ID: 358387
• Molecular Formular: C27H29N5O
• Molecular Mass: 439.55206
• Monoisotopic Mass: 439.23721057
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NCc1c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C27H29N5O/c1-16(2)25(27-30-23-10-5-17(3)11-24(23)31-27)28-14-21-15-29-32-26(21)20-7-6-19-13-22(33-4)9-8-18(19)12-20/h5-13,15-16,25,28H,14H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: GMINVGCOMGNYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amine
• IUPAC Traditional name: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amine
• Synonyms: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• Log P: 5.7542386
• Molar Refractivity: 132.0518 cm^3
• Polarizability: 54.69462 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 11.669371
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3459485
• LogD (pH = 7.4): 5.0734677

供应商提供(Chembridge)

• Log P: 4.82
• LOG S: -4.7
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3