1-[2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 680371
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: c1(c(nn(c1)C)C)CNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1cn(nc1C)C
• InChI: InChI=1S/C20H30N4O2S/c1-16-18(13-23(2)22-16)12-21-11-17-5-3-4-6-20(17)26-15-19(25)14-24-7-9-27-10-8-24/h3-6,13,19,21,25H,7-12,14-15H2,1-2H3
• InChIKey: OJAHBLUCERAHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3349624
• LogD (pH = 7.4): 0.13126357
• Log P: 1.4070951
• Molar Refractivity: 123.2184 cm^3
• Polarizability: 43.501797 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -3.06
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9