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

• ChemBase ID: 555877
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(cn(nc1)C)CN(C1CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C10H15N3O2/c1-12-5-8(4-11-12)6-13(7-10(14)15)9-2-3-9/h4-5,9H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: PEHXDSQMLMBMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5603437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4398115
• LogD (pH = 7.4): -2.4595017
• Log P: -2.4397311
• Molar Refractivity: 66.7999 cm^3
• Polarizability: 21.287727 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -2.95
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5