N-{2-[(4-chloro-1H-pyrrol-2-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 751374
• Molecular Formular: C13H13ClN4O2
• Molecular Mass: 292.72092
• Monoisotopic Mass: 292.07270336
• SMILES: c1(cc(c[nH]1)Cl)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C13H13ClN4O2/c14-10-6-11(18-8-10)13(20)17-5-4-16-12(19)9-2-1-3-15-7-9/h1-3,6-8,18H,4-5H2,(H,16,19)(H,17,20)
• InChIKey: IBZLNPFBXFVJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chloro-1H-pyrrol-2-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-chloro-1H-pyrrol-2-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(4-chloro-1H-pyrrol-2-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.156678
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30475536
• LogD (pH = 7.4): 0.3097849
• Log P: 0.3098569
• Molar Refractivity: 75.3814 cm^3
• Polarizability: 28.05516 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.23
• LOG S: -2.38
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5