2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 756595
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1([nH]nc(c1)CN(C(C(=O)O)c1cnc(cc1)OC)C)C1CC1
• Canonical SMILES: COc1ccc(cn1)C(N(Cc1n[nH]c(c1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-20(9-12-7-13(19-18-12)10-3-4-10)15(16(21)22)11-5-6-14(23-2)17-8-11/h5-8,10,15H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: GAHIUAWNSMHYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(6-methoxypyridin-3-yl)acetic acid
• Synonyms: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](6-methoxypyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5332227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6043303
• LogD (pH = 7.4): -1.7936174
• Log P: -0.30024603
• Molar Refractivity: 85.1713 cm^3
• Polarizability: 32.500275 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -5.46
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 7