N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 528049
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(C)C)CCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-4-23-18-10-6-5-9-16(18)17(21-23)12-20-19(24)15-8-7-11-22(13-15)14(2)3/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3,(H,20,24)
• InChIKey: NWKDFVVMOISNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-1-isopropylpiperidine-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.1957093
• LogD (pH = 7.4): -0.015469663
• Log P: 2.2187948
• Molar Refractivity: 108.1724 cm^3
• Polarizability: 38.68267 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.510868
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.51
• LOG S: -3.74
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3