N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]thian-4-amine

• ChemBase ID: 538972
• Molecular Formular: C12H21N3S
• Molecular Mass: 239.38024
• Monoisotopic Mass: 239.14561869
• SMILES: n1[nH]c(cc1C)CC(NC1CCSCC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC1CCSCC1
• InChI: InChI=1S/C12H21N3S/c1-9(7-12-8-10(2)14-15-12)13-11-3-5-16-6-4-11/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)
• InChIKey: IQIONLLEVZLYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.010933
• LogD (pH = 7.4): -1.4069661
• Log P: 1.216345
• Molar Refractivity: 71.1997 cm^3
• Polarizability: 27.41031 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.71
• LOG S: -0.54
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4