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

• ChemBase ID: 569010
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ncnc1)CCC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-2-3-15-13(8-20-11-21-15)18(25)23-7-6-16-14(10-23)17(19(26)27)22-24(16)9-12-4-5-12/h8,11-12H,2-7,9-10H2,1H3,(H,26,27)
• InChIKey: MYTOYUVYORWVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0094707
• LogD (pH = 7.4): -2.1249716
• Log P: 1.3317344
• Molar Refractivity: 111.0532 cm^3
• Polarizability: 36.988873 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.1359866

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.16
• LOG S: -3.34
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6