4-chloro-3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase ID: 845395
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H21ClN4O/c1-11-17(12(2)24-21-11)16-8-5-9-23(16)10-14-18-13(19)6-4-7-15(18)22(3)20-14/h4,6-7,16H,5,8-10H2,1-3H3
• InChIKey: LOSARWKUEQHMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methylindazole
• Synonyms: 4-chloro-3-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3176036
• LogD (pH = 7.4): 2.7527494
• Log P: 2.9324117
• Molar Refractivity: 107.1214 cm^3
• Polarizability: 37.37804 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.02
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3