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

• ChemBase ID: 394730
• Molecular Formular: C24H24N6O2S
• Molecular Mass: 460.55136
• Monoisotopic Mass: 460.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C24H24N6O2S/c31-23(26-12-21-25-8-10-33-21)22-17-14-29(9-7-20(17)30(28-22)13-15-5-6-15)24(32)19-11-16-3-1-2-4-18(16)27-19/h1-4,8,10-11,15,27H,5-7,9,12-14H2,(H,26,31)
• InChIKey: FECCEJYCXLKCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.304054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8705024
• LogD (pH = 7.4): 1.8706918
• Log P: 1.870699
• Molar Refractivity: 137.4004 cm^3
• Polarizability: 48.186954 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: 2.16
• LOG S: -7.14
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6