1-ethyl-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 790897
• Molecular Formular: C15H26N4OS
• Molecular Mass: 310.45814
• Monoisotopic Mass: 310.18273247
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCSC)C(=O)NC
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC)C(=O)NC
• InChI: InChI=1S/C15H26N4OS/c1-4-19-13-7-6-11(17-8-5-9-21-3)10-12(13)14(18-19)15(20)16-2/h11,17H,4-10H2,1-3H3,(H,16,20)
• InChIKey: SMZUBWNTURCJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-methyl-5-{[3-(methylsulfanyl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-methyl-5-{[3-(methylthio)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.8156323
• LogD (pH = 7.4): -0.87907344
• Log P: 1.3816448
• Molar Refractivity: 100.7657 cm^3
• Polarizability: 33.859177 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.187373
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.34
• LOG S: -3.84
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4