N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 446248
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1n(cc(c1)CNC(=O)c1cc(Cn2nccc2)ccc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-2-8-22-14-16(12-21-22)11-19-18(24)17-6-3-5-15(10-17)13-23-9-4-7-20-23/h3-7,9-10,12,14H,2,8,11,13H2,1H3,(H,19,24)
• InChIKey: AOBAFOKYAKCCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1-propylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2313604
• LogD (pH = 7.4): 2.2315564
• Log P: 2.2315588
• Molar Refractivity: 116.3377 cm^3
• Polarizability: 35.00549 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.86
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7