5-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 472336
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H24N6O/c1-11-3-4-14-13(9-11)15(20-19-14)17(24)23-7-5-12(6-8-23)16-21-18-10-22(16)2/h10-12H,3-9H2,1-2H3,(H,19,20)
• InChIKey: ZNRCGWKWFGUPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 5-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 5-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64587
• LogD (pH = 7.4): 0.6460725
• Log P: 0.6461339
• Molar Refractivity: 94.4063 cm^3
• Polarizability: 34.100956 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -5.44
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2