1-(cyclopropylmethyl)-5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 787357
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1n[nH]c(c1C)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N5O3/c1-11-12(2)20-21-15(11)5-6-17(25)23-8-7-16-14(10-23)18(19(26)27)22-24(16)9-13-3-4-13/h13H,3-10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: UCIIVRHENGDUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1846595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0467503
• LogD (pH = 7.4): -2.162107
• Log P: 0.984632
• Molar Refractivity: 112.6764 cm^3
• Polarizability: 37.554234 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.92
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6