N-(1-methyl-1H-indazol-5-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase ID: 573482
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1n(c2c(c1)cc(NC(=O)c1cc(CN3CC=CCC3)ccc1)cc2)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC=CC1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C21H22N4O/c1-24-20-9-8-19(13-18(20)14-22-24)23-21(26)17-7-5-6-16(12-17)15-25-10-3-2-4-11-25/h2-3,5-9,12-14H,4,10-11,15H2,1H3,(H,23,26)
• InChIKey: QPJZTDFWOILLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-5-yl)-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(1-methylindazol-5-yl)benzamide
• Synonyms: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(1-methyl-1H-indazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4670725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93365425
• LogD (pH = 7.4): 2.633744
• Log P: 3.0976171
• Molar Refractivity: 118.4699 cm^3
• Polarizability: 40.649395 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.01
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4