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

• ChemBase ID: 536619
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)25-9-8-19-18(24)16-10-14(21-22-16)11-23-13(3)20-15-6-4-5-7-17(15)23/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: CQYQTNBYDOEHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.613485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0882728
• LogD (pH = 7.4): 1.6959407
• Log P: 1.7414771
• Molar Refractivity: 96.2974 cm^3
• Polarizability: 37.308033 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -5.23
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6