3-(1H-pyrazol-1-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 446686
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13(18-14(2)22-23(4)15(18)3)21-19(25)17-8-5-7-16(11-17)12-24-10-6-9-20-24/h5-11,13H,12H2,1-4H3,(H,21,25)
• InChIKey: VEGUULWELORTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0976145
• LogD (pH = 7.4): 2.0997083
• Log P: 2.099735
• Molar Refractivity: 121.2251 cm^3
• Polarizability: 36.68746 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.13
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5