N-(2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 486738
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H21N5O2/c1-11(2)13-9-14(21(3)20-13)16(23)19-8-7-18-15(22)12-5-4-6-17-10-12/h4-6,9-11H,7-8H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: JMGHLVAGYQNMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.7297735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42350233
• LogD (pH = 7.4): 0.42861462
• Log P: 0.42868045
• Molar Refractivity: 98.5141 cm^3
• Polarizability: 32.43143 Å^3
• Polar Surface Area: 88.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.84
• Polar Surface Area: 88.91 Å^2