N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,4-dithiepan-6-amine

• ChemBase ID: 358336
• Molecular Formular: C12H21N3S2
• Molecular Mass: 271.44524
• Monoisotopic Mass: 271.11768969
• SMILES: n1[nH]c(cc1C)CC(NC1CSCCSC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC1CSCCSC1
• InChI: InChI=1S/C12H21N3S2/c1-9(5-11-6-10(2)14-15-11)13-12-7-16-3-4-17-8-12/h6,9,12-13H,3-5,7-8H2,1-2H3,(H,14,15)
• InChIKey: ZLUCRVOQTTUWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8428742
• LogD (pH = 7.4): -0.67402613
• Log P: 1.3172942
• Molar Refractivity: 79.106 cm^3
• Polarizability: 30.471521 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: 1.63
• LOG S: -1.56
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4