N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 404607
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H21N5O3/c1-26(12-20-22-15-7-3-4-8-16(15)23-20)21(27)17-11-14(24-25-17)13-29-19-10-6-5-9-18(19)28-2/h3-11H,12-13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: LLJHQXNROSBDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.062204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2498615
• LogD (pH = 7.4): 2.371551
• Log P: 2.374302
• Molar Refractivity: 108.5118 cm^3
• Polarizability: 42.196487 Å^3
• Polar Surface Area: 96.13 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: 2.38
• LOG S: -5.28
• Polar Surface Area: 96.13 Å^2
• Rotatable Bonds: 6