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

• ChemBase ID: 363818
• Molecular Formular: C20H23ClN4O4S
• Molecular Mass: 450.93902
• Monoisotopic Mass: 450.11285392
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccs1)Cl)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1sccc1Cl)CC1CC1
• InChI: InChI=1S/C20H23ClN4O4S/c1-29-16(26)4-7-22-19(27)17-13-11-24(20(28)18-14(21)6-9-30-18)8-5-15(13)25(23-17)10-12-2-3-12/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,22,27)
• InChIKey: ZUXUCNWACSYMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.773319
• LogD (pH = 7.4): 1.7733196
• Log P: 1.7733197
• Molar Refractivity: 124.5362 cm^3
• Polarizability: 42.64791 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: 2.32
• LOG S: -6.23
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7