N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 746405
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)CCC1CN(CCC1)C)cc(cc2)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H28N4O/c1-14-6-8-18-16(11-14)17(21-23(18)3)12-20-19(24)9-7-15-5-4-10-22(2)13-15/h6,8,11,15H,4-5,7,9-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: XGWBHSPTCXGAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0864452
• LogD (pH = 7.4): 0.4626249
• Log P: 2.1572418
• Molar Refractivity: 108.5507 cm^3
• Polarizability: 38.602077 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.42
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5