1-[benzyl(methyl)amino]-3-[4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 575812
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: n1n(cc(c1)CCN(Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C25H34N4O2/c1-27(14-13-23-15-26-29(3)18-23)16-22-9-11-25(12-10-22)31-20-24(30)19-28(2)17-21-7-5-4-6-8-21/h4-12,15,18,24,30H,13-14,16-17,19-20H2,1-3H3
• InChIKey: XZGFAQISEKNZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8538373
• LogD (pH = 7.4): 0.43392962
• Log P: 3.3107483
• Molar Refractivity: 137.9291 cm^3
• Polarizability: 48.941277 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -3.22
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 12