N-(2-methoxyethyl)-2-(1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 670609
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(n2nccc2)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1n1cccn1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-15-18(16(2)23(3)22-15)14-24(12-13-27-4)20(26)17-8-5-6-9-19(17)25-11-7-10-21-25/h5-11H,12-14H2,1-4H3
• InChIKey: IMYOOHCIPILWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(pyrazol-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• Synonyms: N-(2-methoxyethyl)-2-(1H-pyrazol-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7912183
• LogD (pH = 7.4): 1.7933191
• Log P: 1.7933459
• Molar Refractivity: 117.5922 cm^3
• Polarizability: 39.984833 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.09
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7