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

• ChemBase ID: 361267
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CC1CC1)C(=O)O
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c24-19(17-11-27-15-3-1-2-4-16(15)28-17)22-8-7-14-13(10-22)18(20(25)26)21-23(14)9-12-5-6-12/h1-4,12,17H,5-11H2,(H,25,26)
• InChIKey: XBXGRQXOHKNXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1321843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8169807
• LogD (pH = 7.4): -1.9324574
• Log P: 1.5242593
• Molar Refractivity: 110.1006 cm^3
• Polarizability: 37.868 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -3.07
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4