N-[2-methyl-5-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 640350
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Nc1cc(NC(=O)CC)c(cc1)C)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-5-17(24)21-16-10-14(7-6-11(16)2)20-18(25)19-12(3)8-15-9-13(4)22-23-15/h6-7,9-10,12H,5,8H2,1-4H3,(H,21,24)(H,22,23)(H2,19,20,25)
• InChIKey: BJTYGNVXRSJSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.497892
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.1079924
• LogD (pH = 7.4): 2.1093004
• Log P: 2.1093175
• Molar Refractivity: 101.0787 cm^3
• Polarizability: 36.68438 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.61
• LOG S: -3.93
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6