N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 353347
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c1-23-15-9-4-2-7-13(15)17(21-23)18(25)19-11-6-12-24-16-10-5-3-8-14(16)20-22-24/h3,5,8,10H,2,4,6-7,9,11-12H2,1H3,(H,19,25)
• InChIKey: XZDFRVOQQCSDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3910062
• LogD (pH = 7.4): 2.3910134
• Log P: 2.3910134
• Molar Refractivity: 118.2487 cm^3
• Polarizability: 36.7791 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.19
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5