2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide

• ChemBase ID: 411502
• Molecular Formular: C18H22N6O4
• Molecular Mass: 386.40508
• Monoisotopic Mass: 386.17025321
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)N)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)N
• InChI: InChI=1S/C18H22N6O4/c1-28-14-5-3-2-4-13(14)21-18(27)22-15-6-9-20-24(15)12-7-10-23(11-8-12)17(26)16(19)25/h2-6,9,12H,7-8,10-11H2,1H3,(H2,19,25)(H2,21,22,27)
• InChIKey: KIWCGXBXOPGEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide
• IUPAC Traditional name: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide
• Synonyms: 2-{4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.720626
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.11557555
• LogD (pH = 7.4): -0.11571045
• Log P: -0.11551304
• Molar Refractivity: 114.0121 cm^3
• Polarizability: 38.093834 Å^3
• Polar Surface Area: 131.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.08
• LOG S: -3.26
• Polar Surface Area: 131.58 Å^2
• Rotatable Bonds: 5