N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 597429
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2cnncc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H21N5O2/c26-19(18-10-15-5-1-2-6-17(15)24-18)21-11-14-4-3-9-25(13-14)20(27)16-7-8-22-23-12-16/h1-2,5-8,10,12,14,24H,3-4,9,11,13H2,(H,21,26)
• InChIKey: XTDSQMOZINSQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(pyridazine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4789085
• LogD (pH = 7.4): 0.47891113
• Log P: 0.4789153
• Molar Refractivity: 103.8155 cm^3
• Polarizability: 39.334545 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.39
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4