2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole

• ChemBase ID: 587809
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-17-9-12-24(14-19-22-16-7-3-4-8-18(16)28-19)13-15(17)20(23-26)21(27)25-10-5-6-11-25/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: HLRLINWNBIXDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
• Synonyms: 5-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7328116
• LogD (pH = 7.4): 2.4350204
• Log P: 2.4580045
• Molar Refractivity: 122.6013 cm^3
• Polarizability: 43.186615 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -4.0
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3