1-(cyclopropylmethyl)-5-[2-(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 328435
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(OC)ccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C24H27N5O3S/c1-32-18-4-2-3-17(11-18)12-22(30)28-9-7-20-19(15-28)23(27-29(20)14-16-5-6-16)24(31)26-13-21-25-8-10-33-21/h2-4,8,10-11,16H,5-7,9,12-15H2,1H3,(H,26,31)
• InChIKey: MISOTYHIMXQBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[2-(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[2-(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[(3-methoxyphenyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7002535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6742334
• LogD (pH = 7.4): 1.6744274
• Log P: 1.67443
• Molar Refractivity: 136.951 cm^3
• Polarizability: 47.58969 Å^3
• Polar Surface Area: 89.35 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: 2.98
• LOG S: -5.85
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7