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

• ChemBase ID: 497401
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nc(cs2)C)cc1
• Canonical SMILES: Cc1csc(n1)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-10-15(3)23(22-13)11-16-4-6-17(7-5-16)19(24)20-9-8-18-21-14(2)12-25-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: XZMUBIOXTWTIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3525836
• LogD (pH = 7.4): 2.3556035
• Log P: 2.355642
• Molar Refractivity: 111.7292 cm^3
• Polarizability: 37.6602 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6