5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 412034
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCCc1sccc1C
• InChI: InChI=1S/C20H21N5OS/c1-13-8-10-27-19(13)7-9-21-20(26)17-11-15(23-24-17)12-25-14(2)22-16-5-3-4-6-18(16)25/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: KKSKJBSVRFFILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(3-methyl-2-thienyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.62215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.801304
• LogD (pH = 7.4): 3.4094315
• Log P: 3.4545069
• Molar Refractivity: 107.4956 cm^3
• Polarizability: 41.09207 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.79
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6