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

• ChemBase ID: 690536
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccccn1)CC1CC1
• InChI: InChI=1S/C21H27N5O3/c1-29-19(27)7-10-23-21(28)20-17-14-25(13-16-4-2-3-9-22-16)11-8-18(17)26(24-20)12-15-5-6-15/h2-4,9,15H,5-8,10-14H2,1H3,(H,23,28)
• InChIKey: ICMZWSDIQOFGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23200308
• LogD (pH = 7.4): 0.75063974
• Log P: 0.7635974
• Molar Refractivity: 119.8333 cm^3
• Polarizability: 41.471992 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -4.23
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8