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

• ChemBase ID: 405620
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCOCCC
• Canonical SMILES: CCCOCCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H21N5O2/c1-2-8-24-9-7-18-17(23)15-10-13(20-21-15)11-22-12-19-14-5-3-4-6-16(14)22/h3-6,10,12H,2,7-9,11H2,1H3,(H,18,23)(H,20,21)
• InChIKey: JYGYALPZXRKVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-propoxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2-propoxyethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-propoxyethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.618338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4391236
• LogD (pH = 7.4): 1.6941153
• Log P: 1.7243599
• Molar Refractivity: 91.9619 cm^3
• Polarizability: 35.54659 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.03
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8