5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 559809
• Molecular Formular: C20H22N6OS
• Molecular Mass: 394.49328
• Monoisotopic Mass: 394.15758035
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)C(c1nccs1)C
• InChI: InChI=1S/C20H22N6OS/c1-12-7-16-18(8-13(12)2)26(11-22-16)10-15-9-17(24-23-15)20(27)25(4)14(3)19-21-5-6-28-19/h5-9,11,14H,10H2,1-4H3,(H,23,24)
• InChIKey: LNSSKYKIKNBOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5801928
• LogD (pH = 7.4): 3.1402862
• Log P: 3.1677203
• Molar Refractivity: 110.2668 cm^3
• Polarizability: 42.067986 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -5.32
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5