methyl 3-{[5-(2-chlorobenzoyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase ID: 368614
• Molecular Formular: C22H25ClN4O4
• Molecular Mass: 444.9113
• Monoisotopic Mass: 444.15643298
• SMILES: c12c(nn(c1CCN(C(=O)c1c(Cl)cccc1)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C22H25ClN4O4/c1-31-19(28)8-10-24-21(29)20-16-13-26(22(30)15-4-2-3-5-17(15)23)11-9-18(16)27(25-20)12-14-6-7-14/h2-5,14H,6-13H2,1H3,(H,24,29)
• InChIKey: VJJPQYRYWYKUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[5-(2-chlorobenzoyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[5-(2-chlorobenzoyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-{[5-(2-chlorobenzoyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8604376
• LogD (pH = 7.4): 1.8604382
• Log P: 1.8604383
• Molar Refractivity: 127.6463 cm^3
• Polarizability: 43.87195 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -6.31
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7