2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)acetic acid

• ChemBase ID: 819850
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(NC(=O)c2c(NCC=C)cccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-4-9-18-13-8-6-5-7-12(13)16(22)19-15(17(23)24)14-10(2)20-21-11(14)3/h4-8,15,18H,1,9H2,2-3H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: QPTCNEPJQRCWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[2-(prop-2-en-1-ylamino)phenyl]formamido})acetic acid
• Synonyms: {[2-(allylamino)benzoyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8258805
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.0029226614
• LogD (pH = 7.4): -1.4108225
• Log P: 1.247033
• Molar Refractivity: 93.2607 cm^3
• Polarizability: 33.733032 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.81
• LOG S: -3.14
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 7