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

• ChemBase ID: 678698
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H19N5O/c1-19-12-5-3-2-4-11(12)13(18-19)14(20)16-7-6-10-8-15-9-17-10/h8-9H,2-7H2,1H3,(H,15,17)(H,16,20)
• InChIKey: HMPVMJXZBRPFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21300663
• LogD (pH = 7.4): 0.95008165
• Log P: 1.0021081
• Molar Refractivity: 87.8228 cm^3
• Polarizability: 28.33761 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.07
• LOG S: -2.44
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4