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

• ChemBase ID: 833797
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CC1CC1
• InChI: InChI=1S/C23H28N6O3/c1-32-21(30)8-10-24-23(31)22-16-13-28(11-9-19(16)29(27-22)12-15-6-7-15)14-20-25-17-4-2-3-5-18(17)26-20/h2-5,15H,6-14H2,1H3,(H,24,31)(H,25,26)
• InChIKey: ZJOASMZNDKCZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4791155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.803222
• LogD (pH = 7.4): 1.2490517
• Log P: 1.2592226
• Molar Refractivity: 130.7499 cm^3
• Polarizability: 46.6631 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.93
• LOG S: -5.47
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 8