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

• ChemBase ID: 770296
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1([nH]nc(c1)CN(Cc1c(C(=O)O)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H19N3O2/c1-19(9-12-4-2-3-5-14(12)16(20)21)10-13-8-15(18-17-13)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: XVRGDHMQTHCVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2971492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34928453
• LogD (pH = 7.4): -0.6729614
• Log P: -0.34912974
• Molar Refractivity: 81.9778 cm^3
• Polarizability: 30.815722 Å^3
• Polar Surface Area: 69.22 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: 2.67
• LOG S: -3.56
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6