5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 674009
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)Cc1cscc1
• InChI: InChI=1S/C20H21N5OS/c1-13-6-17-19(7-14(13)2)25(12-21-17)10-16-8-18(23-22-16)20(26)24(3)9-15-4-5-27-11-15/h4-8,11-12H,9-10H2,1-3H3,(H,22,23)
• InChIKey: JQWAYUORXACIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0600812
• LogD (pH = 7.4): 3.6202292
• Log P: 3.647439
• Molar Refractivity: 108.3433 cm^3
• Polarizability: 41.094124 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: -5.63
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5