N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 398558
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N(CCCc1c(C)[nH]nc1C)C
• InChI: InChI=1S/C17H21N5O/c1-11-13(12(2)21-20-11)7-6-10-22(3)17(23)16-18-14-8-4-5-9-15(14)19-16/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: SWTCUHIFPXICBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.793533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0240417
• LogD (pH = 7.4): 2.0127554
• Log P: 2.0278597
• Molar Refractivity: 90.7147 cm^3
• Polarizability: 34.780457 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.71
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5