N-(2-propoxyethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 700212
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCOCCC)ccc1
• Canonical SMILES: CCCOCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H21N3O2/c1-2-10-21-11-8-17-16(20)15-6-3-5-14(12-15)13-19-9-4-7-18-19/h3-7,9,12H,2,8,10-11,13H2,1H3,(H,17,20)
• InChIKey: TUYJSFWFVWHNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-propoxyethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-(2-propoxyethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0321267
• LogD (pH = 7.4): 2.0322487
• Log P: 2.0322502
• Molar Refractivity: 93.8652 cm^3
• Polarizability: 31.221418 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.57
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8