N-(2-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide

• ChemBase ID: 386926
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C15H20N6O2/c1-3-21-10-13(11(2)20-21)19-15(23)18-8-7-17-14(22)12-5-4-6-16-9-12/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,22)(H2,18,19,23)
• InChIKey: MEPUBUVNKLKDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[(1-ethyl-3-methylpyrazol-4-yl)carbamoyl]amino}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)amino]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3298353
• LogD (pH = 7.4): -0.3246293
• Log P: -0.3245103
• Molar Refractivity: 98.6451 cm^3
• Polarizability: 31.944498 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.58
• LOG S: -2.0
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6