N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 740291
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H18N6OS/c1-9(12-8-21-5-6-23-15(21)17-12)16-14(22)13-10-7-20(2)4-3-11(10)18-19-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: URVRCMHKZLCEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.051317
• LogD (pH = 7.4): 0.40599018
• Log P: 0.5111292
• Molar Refractivity: 101.2274 cm^3
• Polarizability: 33.035114 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.28
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 3