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

• ChemBase ID: 471735
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H21N5OS/c1-13-8-9-27-19(13)12-24(3)20(26)17-10-15(22-23-17)11-25-14(2)21-16-6-4-5-7-18(16)25/h4-10H,11-12H2,1-3H3,(H,22,23)
• InChIKey: DRYIKMOSWDRCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.48854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7363582
• LogD (pH = 7.4): 3.3645532
• Log P: 3.3895216
• Molar Refractivity: 107.5269 cm^3
• Polarizability: 41.091625 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.87
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5