N-(2-methoxyethyl)-2-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 528577
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(nccc1CCNC(=O)Nc1c(c(C(=O)NCCOC)ccc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NCCc1ccnn1C
• InChI: InChI=1S/C18H25N5O3/c1-13-15(17(24)19-11-12-26-3)5-4-6-16(13)22-18(25)20-9-7-14-8-10-21-23(14)2/h4-6,8,10H,7,9,11-12H2,1-3H3,(H,19,24)(H2,20,22,25)
• InChIKey: CHBWRROAUOCJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-methyl-3-({[2-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: N-(2-methoxyethyl)-2-methyl-3-[({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77402425
• LogD (pH = 7.4): 0.77414113
• Log P: 0.774143
• Molar Refractivity: 112.8131 cm^3
• Polarizability: 37.198914 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -2.43
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 8