N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 621491
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2nn(c3c2CCCC3)C)nnc1C
• InChI: InChI=1S/C16H24N6OS/c1-4-22-11(2)18-19-16(22)24-10-9-17-15(23)14-12-7-5-6-8-13(12)21(3)20-14/h4-10H2,1-3H3,(H,17,23)
• InChIKey: HRMFVXOHRXLHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.8596 cm^3
• Polarizability: 35.910778 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.305191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5562946
• LogD (pH = 7.4): 1.5567443
• Log P: 1.55675

供应商提供(Chembridge)

• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.1