N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 421214
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14(2)20-22-8-9-26(20)13-16-11-18(25-24-16)21(27)23-12-19-17-6-4-3-5-15(17)7-10-28-19/h3-6,8-9,11,14,19H,7,10,12-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: JIXXQETXOWXMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.63791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6693398
• LogD (pH = 7.4): 2.4687035
• Log P: 2.5083919
• Molar Refractivity: 107.9681 cm^3
• Polarizability: 40.441906 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: 0.63
• LOG S: -2.5
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6