1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 676182
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1nc([nH]c1CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1nnc([nH]1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-24-22(26-25-17)13-23-12-18-8-10-21(11-9-18)29-16-20(28)15-27(2)14-19-6-4-3-5-7-19/h3-11,20,23,28H,12-16H2,1-2H3,(H,24,25,26)
• InChIKey: LCICOPSFNLETDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.156915
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1499934
• LogD (pH = 7.4): -0.056690477
• Log P: 0.8373821
• Molar Refractivity: 115.9147 cm^3
• Polarizability: 44.449646 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.8
• LOG S: -2.7
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 11