N-methyl-2-phenyl-2-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)acetamide

• ChemBase ID: 454759
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(ncc(c1)NC(=O)NC(C(=O)NC)c1ccccc1)C(C)C
• Canonical SMILES: CNC(=O)C(c1ccccc1)NC(=O)Nc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-11(2)21-10-13(9-18-21)19-16(23)20-14(15(22)17-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,17,22)(H2,19,20,23)
• InChIKey: NUKDXTYLFPOLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-phenyl-2-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)acetamide
• IUPAC Traditional name: 2-{[(1-isopropylpyrazol-4-yl)carbamoyl]amino}-N-methyl-2-phenylacetamide
• Synonyms: 2-({[(1-isopropyl-1H-pyrazol-4-yl)amino]carbonyl}amino)-N-methyl-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.346599
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1334565
• LogD (pH = 7.4): 1.133429
• Log P: 1.1334759
• Molar Refractivity: 99.7266 cm^3
• Polarizability: 33.096584 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.04
• LOG S: -2.39
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5