1,5-dimethyl-3-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole

• ChemBase ID: 820421
• Molecular Formular: C17H17N5S
• Molecular Mass: 323.41538
• Monoisotopic Mass: 323.12046657
• SMILES: c1(nnn(c1)Cc1nn(c2c1cc(cc2)C)C)c1c(ccs1)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1nnc(c1)c1sccc1C)nn2C
• InChI: InChI=1S/C17H17N5S/c1-11-4-5-16-13(8-11)14(19-21(16)3)9-22-10-15(18-20-22)17-12(2)6-7-23-17/h4-8,10H,9H2,1-3H3
• InChIKey: HIWOYXUQKYIVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 1,5-dimethyl-3-{[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]methyl}indazole
• Synonyms: 1,5-dimethyl-3-{[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.109948
• LogD (pH = 7.4): 4.109979
• Log P: 4.1099796
• Molar Refractivity: 114.3764 cm^3
• Polarizability: 36.842346 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -4.64
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3