2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](thiophen-2-ylmethyl)amino}ethan-1-ol

• ChemBase ID: 450183
• Molecular Formular: C13H19N3OS
• Molecular Mass: 265.37446
• Monoisotopic Mass: 265.12488324
• SMILES: c1(n(nc(c1)C)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cc(nn1C)C)Cc1cccs1
• InChI: InChI=1S/C13H19N3OS/c1-11-8-12(15(2)14-11)9-16(5-6-17)10-13-4-3-7-18-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3
• InChIKey: YXFQPZWTBKAAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](thiophen-2-ylmethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2,5-dimethylpyrazol-3-yl)methyl](thiophen-2-ylmethyl)amino}ethanol
• Synonyms: 2-[[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](2-thienylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43024397
• LogD (pH = 7.4): 1.099518
• Log P: 1.3411264
• Molar Refractivity: 85.7679 cm^3
• Polarizability: 28.416258 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -1.64
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6