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

• ChemBase ID: 735445
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCC1CCCO1
• InChI: InChI=1S/C19H23N5O2/c1-12-6-16-18(7-13(12)2)24(11-21-16)10-14-8-17(23-22-14)19(25)20-9-15-4-3-5-26-15/h6-8,11,15H,3-5,9-10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: CAFXFOMOLAGBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.619257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7500451
• LogD (pH = 7.4): 2.2901034
• Log P: 2.3374367
• Molar Refractivity: 99.9829 cm^3
• Polarizability: 38.34334 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.1
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5