N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 790643
• Molecular Formular: C25H26N6O2S
• Molecular Mass: 474.57794
• Monoisotopic Mass: 474.1837951
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C25H26N6O2S/c1-15-22(34-14-26-15)9-11-31-21-8-10-30(13-18(21)23(29-31)24(32)27-17-6-7-17)25(33)20-12-16-4-2-3-5-19(16)28-20/h2-5,12,14,17,28H,6-11,13H2,1H3,(H,27,32)
• InChIKey: OSSKJGXNPIXDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-5-(1H-indol-2-ylcarbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0336537
• LogD (pH = 7.4): 2.034969
• Log P: 2.0349905
• Molar Refractivity: 142.5836 cm^3
• Polarizability: 49.862617 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -7.46
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6