N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-indole-6-carboxamide

• ChemBase ID: 611110
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1c(N2CC(CNC(=O)c3cc4[nH]ccc4cc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N5O2/c1-23-18(25)9-16(11-22-23)24-7-5-13(12-24)10-21-19(26)15-3-2-14-4-6-20-17(14)8-15/h2-4,6,8-9,11,13,20H,5,7,10,12H2,1H3,(H,21,26)
• InChIKey: XTIMEKSIJOEGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-indole-6-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1H-indole-6-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.642875
• LogD (pH = 7.4): 0.642876
• Log P: 0.642876
• Molar Refractivity: 101.2526 cm^3
• Polarizability: 38.152447 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.25
• LOG S: -3.29
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4