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

• ChemBase ID: 836245
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(CNC(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)NCC1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(19-6-3-9-22-24-19)21-13-15-7-10-25(11-8-15)14-17-12-16-4-1-2-5-18(16)23-17/h1-6,9,12,15,23H,7-8,10-11,13-14H2,(H,21,26)
• InChIKey: QMFSUFXOWWBJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4726204
• LogD (pH = 7.4): 0.2629207
• Log P: 1.4666132
• Molar Refractivity: 103.2132 cm^3
• Polarizability: 39.877132 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.63
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5