N3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 568751
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H20ClN5O2/c1-21-13-6-2-5-11(17)14(13)12(20-21)8-19-15(23)10-4-3-7-22(9-10)16(18)24/h2,5-6,10H,3-4,7-9H2,1H3,(H2,18,24)(H,19,23)
• InChIKey: PCTSBHOQLBMQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(4-chloro-1-methylindazol-3-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5859944
• LogD (pH = 7.4): 0.58599705
• Log P: 0.58599746
• Molar Refractivity: 102.0091 cm^3
• Polarizability: 35.862404 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -2.2
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3