4-chloro-1-methyl-3-{1-[1-(pyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-indazole

• ChemBase ID: 686075
• Molecular Formular: C18H17ClN6
• Molecular Mass: 352.82078
• Monoisotopic Mass: 352.12032225
• SMILES: c1(c2nnn(c2)C(c2ncccc2)CC)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: CCC(n1nnc(c1)c1nn(c2c1c(Cl)ccc2)C)c1ccccn1
• InChI: InChI=1S/C18H17ClN6/c1-3-15(13-8-4-5-10-20-13)25-11-14(21-23-25)18-17-12(19)7-6-9-16(17)24(2)22-18/h4-11,15H,3H2,1-2H3
• InChIKey: MULGSBXUSYAVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-3-{1-[1-(pyridin-2-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-indazole
• IUPAC Traditional name: 4-chloro-1-methyl-3-{1-[1-(pyridin-2-yl)propyl]-1,2,3-triazol-4-yl}indazole
• Synonyms: 4-chloro-1-methyl-3-[1-(1-pyridin-2-ylpropyl)-1H-1,2,3-triazol-4-yl]-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.136764
• LogD (pH = 7.4): 4.169069
• Log P: 4.169498
• Molar Refractivity: 118.6979 cm^3
• Polarizability: 39.329365 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.03
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4