N-[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]acetamide

• ChemBase ID: 508977
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12(24)20-16-8-14(4-7-17(16)26-3)21-18(25)23(15-5-6-15)11-13-9-19-22(2)10-13/h4,7-10,15H,5-6,11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: LLDNGIKRXVRXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• IUPAC Traditional name: N-[5-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• Synonyms: N-{5-[({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.408054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0226192
• LogD (pH = 7.4): 1.0226946
• Log P: 1.0226996
• Molar Refractivity: 111.4445 cm^3
• Polarizability: 36.736725 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.36
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6