N-[2-(phenylsulfanyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 596612
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1[nH]c2c(c1CCC(=O)NCCSc1ccccc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCSc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c22-18(19-12-13-23-14-6-2-1-3-7-14)11-10-17-15-8-4-5-9-16(15)20-21-17/h1-3,6-7H,4-5,8-13H2,(H,19,22)(H,20,21)
• InChIKey: VROQQKOFIYDLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(phenylsulfanyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(phenylsulfanyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[2-(phenylthio)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0368025
• LogD (pH = 7.4): 3.0369942
• Log P: 3.0369966
• Molar Refractivity: 96.5139 cm^3
• Polarizability: 36.66887 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -4.46
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7