N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 590047
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(Cn2nccc2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H25N5O/c1-4-25-16(3)19(15(2)23-25)9-11-21-20(26)18-8-5-7-17(13-18)14-24-12-6-10-22-24/h5-8,10,12-13H,4,9,11,14H2,1-3H3,(H,21,26)
• InChIKey: WJZLWTFGHMMCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.32617
• LogD (pH = 7.4): 2.328598
• Log P: 2.3286293
• Molar Refractivity: 126.3099 cm^3
• Polarizability: 38.53001 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: 1.84
• LOG S: -3.33
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7