[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 570780
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)26(13-19-22-7-8-25(19)3)12-16-11-23-24-20(16)15-9-17(27-4)21(29-6)18(10-15)28-5/h7-11,14H,12-13H2,1-6H3,(H,23,24)
• InChIKey: CHHKLYPYMOKUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: isopropyl[(1-methylimidazol-2-yl)methyl]{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4435625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.770038
• LogD (pH = 7.4): 2.2049866
• Log P: 2.455117
• Molar Refractivity: 113.4004 cm^3
• Polarizability: 44.53664 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.59
• LOG S: -1.66
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 5