N-(1H-indazol-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 855362
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H20N6OS/c1-12-19-15(11-25-12)10-22-4-6-23(7-5-22)17(24)20-14-3-2-13-9-18-21-16(13)8-14/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,21)(H,20,24)
• InChIKey: ZREGNOYAIRTCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-6-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-1H-indazol-6-yl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8590674
• LogD (pH = 7.4): 1.0790621
• Log P: 1.0827467
• Molar Refractivity: 99.1958 cm^3
• Polarizability: 37.94529 Å^3
• Polar Surface Area: 77.15 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: 0.82
• LOG S: -2.49
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3