2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}acetic acid

• ChemBase ID: 463563
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: n1[nH]c(c(c1C)CCCN(CC(=O)O)C)C
• Canonical SMILES: OC(=O)CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C11H19N3O2/c1-8-10(9(2)13-12-8)5-4-6-14(3)7-11(15)16/h4-7H2,1-3H3,(H,12,13)(H,15,16)
• InChIKey: QMNKECVPDFMQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2862463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9754077
• LogD (pH = 7.4): -1.9702861
• Log P: -1.9699788
• Molar Refractivity: 63.4699 cm^3
• Polarizability: 23.689955 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: 1.39
• LOG S: -4.1
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6