1-(cyclopropylmethyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 714575
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c12c(nn(c1CCN(C(=O)c1oc(cc1)COC)C2)CC1CC1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-25-10-12-4-5-15(26-12)17(22)20-7-6-14-13(9-20)16(18(23)24)19-21(14)8-11-2-3-11/h4-5,11H,2-3,6-10H2,1H3,(H,23,24)
• InChIKey: LNNSTRYHSSUMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[5-(methoxymethyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1317663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5064521
• LogD (pH = 7.4): -2.621921
• Log P: 0.8347946
• Molar Refractivity: 104.405 cm^3
• Polarizability: 34.634224 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -2.13
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 6