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

• ChemBase ID: 836411
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)Cn1ncc(c1)NC(=O)c1ccccn1)C)C
• InChI: InChI=1S/C16H21N5O2/c1-12(2)9-20(3)15(22)11-21-10-13(8-18-21)19-16(23)14-6-4-5-7-17-14/h4-8,10,12H,9,11H2,1-3H3,(H,19,23)
• InChIKey: NISIDRNHHWWMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[methyl(2-methylpropyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(1-{[methyl(2-methylpropyl)carbamoyl]methyl}pyrazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-(1-{2-[isobutyl(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0238436
• LogD (pH = 7.4): 1.0238636
• Log P: 1.0238646
• Molar Refractivity: 99.4104 cm^3
• Polarizability: 32.974022 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5