N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 502602
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O2/c1-27-14-6-4-5-13(11-14)19-15(12-22-25-19)20(26)21-10-9-18-23-16-7-2-3-8-17(16)24-18/h2-8,11-12H,9-10H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: YGCANDWXAWQLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3213162
• LogD (pH = 7.4): 2.5423517
• Log P: 2.5480611
• Molar Refractivity: 102.4974 cm^3
• Polarizability: 41.051586 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.34
• LOG S: -3.83
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6