N-(cyclobutylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 790127
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(CC2OCCC2)CC2CCC2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)C(=O)N(CC1CCCO1)CC1CCC1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-12-17(2)25(23-16)20-9-4-8-19(13-20)22(26)24(14-18-6-3-7-18)15-21-10-5-11-27-21/h4,8-9,12-13,18,21H,3,5-7,10-11,14-15H2,1-2H3
• InChIKey: CLKYDLDBESVBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclobutylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(cyclobutylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: N-(cyclobutylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.330409
• LogD (pH = 7.4): 3.3317065
• Log P: 3.3317232
• Molar Refractivity: 107.8304 cm^3
• Polarizability: 41.41196 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.2
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6