5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 826845
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCCOc1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-14-23-17-6-2-3-7-19(17)26(14)13-15-11-18(25-24-15)20(27)22-9-10-28-16-5-4-8-21-12-16/h2-8,11-12H,9-10,13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: TZWXVSGYXRMQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(3-pyridinyloxy)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.613418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7189695
• LogD (pH = 7.4): 1.3949958
• Log P: 1.4414469
• Molar Refractivity: 104.4818 cm^3
• Polarizability: 40.46604 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.3
• LOG S: -5.28
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7