methyl 6-{[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]carbamoyl}pyridine-3-carboxylate

• ChemBase ID: 695477
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C17H20N4O3/c1-10-8-19-21(11(2)12-4-5-12)15(10)20-16(22)14-7-6-13(9-18-14)17(23)24-3/h6-9,11-12H,4-5H2,1-3H3,(H,20,22)
• InChIKey: AYCGIQLYZXJGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]carbamoyl}pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]carbamoyl}pyridine-3-carboxylate
• Synonyms: methyl 6-({[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]amino}carbonyl)nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4644537
• LogD (pH = 7.4): 2.4644945
• Log P: 2.4645102
• Molar Refractivity: 100.6466 cm^3
• Polarizability: 33.48269 Å^3
• Polar Surface Area: 86.11 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: 1.37
• LOG S: -2.77
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6