2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase ID: 420730
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1([nH]nc(c1)CN(C(C(=O)O)c1ccc(c2[nH]ncc2)cc1)C)C1CC1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ccn[nH]1)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-24(11-15-10-17(23-21-15)13-2-3-13)18(19(25)26)14-6-4-12(5-7-14)16-8-9-20-22-16/h4-10,13,18H,2-3,11H2,1H3,(H,20,22)(H,21,23)(H,25,26)
• InChIKey: UGRVIBCRRPSYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC Traditional name: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}[4-(2H-pyrazol-3-yl)phenyl]acetic acid
• Synonyms: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino][4-(1H-pyrazol-5-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9653761
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12543228
• LogD (pH = 7.4): -0.98833126
• Log P: 0.22604682
• Molar Refractivity: 99.2526 cm^3
• Polarizability: 38.58658 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.11
• LOG S: -6.49
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 7