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

• ChemBase ID: 649104
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N6OS/c1-23-7-6-14-13(12-23)17(22-21-14)18(26)24-8-10-25(11-9-24)19-20-15-4-2-3-5-16(15)27-19/h2-5H,6-12H2,1H3,(H,21,22)
• InChIKey: DWAWDWZULMKHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.895449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6208884
• LogD (pH = 7.4): 2.0290523
• Log P: 2.1965733
• Molar Refractivity: 107.178 cm^3
• Polarizability: 40.717045 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -3.04
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2