{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 740050
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc(Cn2ncnc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H26N6O/c1-25(12-19-17-5-3-4-6-18(17)23-24-19)10-15-7-8-20(27-2)16(9-15)11-26-14-21-13-22-26/h7-9,13-14H,3-6,10-12H2,1-2H3,(H,23,24)
• InChIKey: MGZNLZUIVNMFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: {[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98872
• LogD (pH = 7.4): 2.387955
• Log P: 2.5492618
• Molar Refractivity: 119.0455 cm^3
• Polarizability: 40.0528 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -2.95
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7