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

• ChemBase ID: 723122
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O2/c26-20(21-11-10-19-22-16-8-4-5-9-17(16)23-19)18-12-14(24-25-18)13-27-15-6-2-1-3-7-15/h1-9,12H,10-11,13H2,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: OGXGBTZXYXNGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3185394
• LogD (pH = 7.4): 2.5334256
• Log P: 2.54531
• Molar Refractivity: 101.8513 cm^3
• Polarizability: 39.678646 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -3.19
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7