N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 679827
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C16H25N5O2/c1-19-8-9-21-16(19)14(11-18-21)15(23)17-10-13(22)12-20-6-4-2-3-5-7-20/h8-9,11,13,22H,2-7,10,12H2,1H3,(H,17,23)
• InChIKey: WMCSECOESYYZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.421986
• LogD (pH = 7.4): -0.89891523
• Log P: 0.8429025
• Molar Refractivity: 99.351 cm^3
• Polarizability: 33.602882 Å^3
• Polar Surface Area: 74.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.56
• Polar Surface Area: 74.8 Å^2
• Rotatable Bonds: 5