N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase ID: 766541
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: n1[nH]c2c(c1CNC(=O)C(CCSC)O)CCCCC2
• Canonical SMILES: CSCCC(C(=O)NCc1n[nH]c2c1CCCCC2)O
• InChI: InChI=1S/C14H23N3O2S/c1-20-8-7-13(18)14(19)15-9-12-10-5-3-2-4-6-11(10)16-17-12/h13,18H,2-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: CXROGORHZAHDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-4-(methylsulfanyl)butanamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-hydroxy-4-(methylthio)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914866
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3672647
• LogD (pH = 7.4): 1.3673751
• Log P: 1.3673779
• Molar Refractivity: 82.5399 cm^3
• Polarizability: 31.411924 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.05
• LOG S: -3.12
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6