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

• ChemBase ID: 497083
• Molecular Formular: C22H23F3N4O4
• Molecular Mass: 464.4376296
• Monoisotopic Mass: 464.1671399
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(c(c1)F)F)F)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(F)c(cc1F)F)CC1CC1
• InChI: InChI=1S/C22H23F3N4O4/c1-33-19(30)4-6-26-21(31)20-14-11-28(7-5-18(14)29(27-20)10-12-2-3-12)22(32)13-8-16(24)17(25)9-15(13)23/h8-9,12H,2-7,10-11H2,1H3,(H,26,31)
• InChIKey: NEJFWYGKSHHMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-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): 1.6844988
• LogD (pH = 7.4): 1.6844994
• Log P: 1.6844995
• Molar Refractivity: 123.4907 cm^3
• Polarizability: 41.2502 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: 2.03
• LOG S: -6.76
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7