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

• ChemBase ID: 541413
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)NC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-19-16-12(3-2-7-20-16)17(24)22-8-6-14-13(10-22)15(18(25)26)21-23(14)9-11-4-5-11/h2-3,7,11H,4-6,8-10H2,1H3,(H,19,20)(H,25,26)
• InChIKey: FWRPLLGUOOBWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[2-(methylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[2-(methylamino)pyridine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-{[2-(methylamino)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1294482
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50212836
• LogD (pH = 7.4): -1.8152488
• Log P: -0.12343626
• Molar Refractivity: 108.9199 cm^3
• Polarizability: 35.412346 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.59
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5