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

• ChemBase ID: 355217
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1cc(Cn2nccc2)ccc1)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cccc(c1)Cn1cccn1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-12-24-17(20-13)14(2)21(3)18(23)16-7-4-6-15(10-16)11-22-9-5-8-19-22/h4-10,12,14H,11H2,1-3H3
• InChIKey: IFTHQRXRIPGCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5798886
• LogD (pH = 7.4): 2.580135
• Log P: 2.5801382
• Molar Refractivity: 106.6792 cm^3
• Polarizability: 35.97862 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.25
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5