5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 510614
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCC1COCC1
• InChI: InChI=1S/C17H19N5O2/c23-17(18-8-12-5-6-24-10-12)15-7-13(20-21-15)9-22-11-19-14-3-1-2-4-16(14)22/h1-4,7,11-12H,5-6,8-10H2,(H,18,23)(H,20,21)
• InChIKey: UICCXAGPWXFJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(tetrahydrofuran-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.626996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6255469
• LogD (pH = 7.4): 0.8810059
• Log P: 0.9107799
• Molar Refractivity: 90.2395 cm^3
• Polarizability: 34.820507 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: -0.55
• LOG S: -2.41
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5