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

• ChemBase ID: 522142
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c1([nH]nc(c1)CN(C(c1cscc1)C(=O)O)C)C1CC1
• Canonical SMILES: CN(C(c1cscc1)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C14H17N3O2S/c1-17(13(14(18)19)10-4-5-20-8-10)7-11-6-12(16-15-11)9-2-3-9/h4-6,8-9,13H,2-3,7H2,1H3,(H,15,16)(H,18,19)
• InChIKey: ABIGXHSREFRVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2355828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47888172
• LogD (pH = 7.4): -0.8184577
• Log P: 0.58151096
• Molar Refractivity: 77.6573 cm^3
• Polarizability: 29.532784 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: 2.78
• LOG S: -5.77
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6