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

• ChemBase ID: 509815
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1cccc2c1nc([nH]2)C)CCCn1cccn1
• InChI: InChI=1S/C16H19N5O/c1-12-18-14-7-3-6-13(15(14)19-12)16(22)20(2)9-5-11-21-10-4-8-17-21/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,18,19)
• InChIKey: UYXYNZRFDHEZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.513671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77449095
• LogD (pH = 7.4): 0.9669056
• Log P: 0.97010183
• Molar Refractivity: 96.1388 cm^3
• Polarizability: 33.012627 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: 3
• H Donor: 1
• Log P: 0.27
• LOG S: -2.91
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5