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

• ChemBase ID: 421892
• Molecular Formular: C13H21N3OS
• Molecular Mass: 267.39034
• Monoisotopic Mass: 267.14053331
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C13H21N3OS/c1-16-11-7-4-3-6-10(11)12(15-16)13(17)14-8-5-9-18-2/h3-9H2,1-2H3,(H,14,17)
• InChIKey: KXLMPBQWDMYDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0858536
• LogD (pH = 7.4): 2.0858567
• Log P: 2.0858567
• Molar Refractivity: 87.9155 cm^3
• Polarizability: 28.654634 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.42
• LOG S: -2.36
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5