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

• ChemBase ID: 363151
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C25H31N5O3/c1-16-19(18-5-3-4-6-21(18)27-16)14-29-12-10-22-20(15-29)24(28-30(22)13-17-7-8-17)25(32)26-11-9-23(31)33-2/h3-6,17,27H,7-15H2,1-2H3,(H,26,32)
• InChIKey: VOODHGFCXSEFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.103423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10732657
• LogD (pH = 7.4): 1.6299185
• Log P: 2.1981213
• Molar Refractivity: 138.7486 cm^3
• Polarizability: 49.301285 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.95
• LOG S: -6.34
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 8