N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]thian-4-amine

• ChemBase ID: 606929
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: c1(n(ncc1)C)C(NC1CCSCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CCSCC1
• InChI: InChI=1S/C12H21N3OS/c1-15-12(3-6-13-15)11(9-16-2)14-10-4-7-17-8-5-10/h3,6,10-11,14H,4-5,7-9H2,1-2H3
• InChIKey: GCIQWNLSTGFVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]thian-4-amine
• IUPAC Traditional name: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine
• Synonyms: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9948685
• LogD (pH = 7.4): -0.29671127
• Log P: 0.7449076
• Molar Refractivity: 83.2537 cm^3
• Polarizability: 28.176695 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -0.16
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5