N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 610591
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)Cn1ncc(c1)c1cc(C(OC)C)ccc1
• Canonical SMILES: COC(c1cccc(c1)c1cnn(c1)CC(=O)Nc1ccnn1CC1CC1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(28-2)17-4-3-5-18(10-17)19-11-23-25(13-19)14-21(27)24-20-8-9-22-26(20)12-16-6-7-16/h3-5,8-11,13,15-16H,6-7,12,14H2,1-2H3,(H,24,27)
• InChIKey: SETFMGNLGZTIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-2-{4-[3-(1-methoxyethyl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0523205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5505736
• LogD (pH = 7.4): 2.550694
• Log P: 2.5506966
• Molar Refractivity: 130.5441 cm^3
• Polarizability: 42.133823 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.26
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 8