N-(oxolan-2-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 454922
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC1CCCO1
• InChI: InChI=1S/C16H23N5O2/c1-11(2)15-17-5-6-21(15)10-12-8-14(20-19-12)16(22)18-9-13-4-3-7-23-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: GGBOCQGKTZLWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-isopropylimidazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.639464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31077576
• LogD (pH = 7.4): 1.1101997
• Log P: 1.1500889
• Molar Refractivity: 87.5869 cm^3
• Polarizability: 32.802647 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.26
• LOG S: -1.75
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6