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

• ChemBase ID: 528566
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(cc1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)cccc2)CC1CC1
• InChI: InChI=1S/C26H28N4O4/c1-34-23(31)10-12-27-25(32)24-21-16-29(13-11-22(21)30(28-24)15-17-6-7-17)26(33)20-9-8-18-4-2-3-5-19(18)14-20/h2-5,8-9,14,17H,6-7,10-13,15-16H2,1H3,(H,27,32)
• InChIKey: AXUFYMGOEPJHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(cyclopropylmethyl)-5-(naphthalene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[1-(cyclopropylmethyl)-5-(naphthalene-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-{[1-(cyclopropylmethyl)-5-(2-naphthoyl)-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): 2.2458696
• LogD (pH = 7.4): 2.2458704
• Log P: 2.2458704
• Molar Refractivity: 139.2917 cm^3
• Polarizability: 49.38944 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: 2.73
• LOG S: -6.82
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7