N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine

• ChemBase ID: 466267
• Molecular Formular: C14H23N3S2
• Molecular Mass: 297.48252
• Monoisotopic Mass: 297.13333975
• SMILES: n1[nH]c2c(c1CNC1CSCCSC1)CCCCC2
• Canonical SMILES: C1CSCC(CS1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H23N3S2/c1-2-4-12-13(5-3-1)16-17-14(12)8-15-11-9-18-6-7-19-10-11/h11,15H,1-10H2,(H,16,17)
• InChIKey: GOHAMLGBTSEEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.423738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1559859
• LogD (pH = 7.4): 1.8845369
• Log P: 2.5317767
• Molar Refractivity: 86.9453 cm^3
• Polarizability: 33.425713 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.67
• LOG S: -2.64
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3