5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 502219
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-28-17-6-4-5-15(11-17)9-10-22-21(27)19-12-16(24-25-19)13-26-14-23-18-7-2-3-8-20(18)26/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,27)(H,24,25)
• InChIKey: KKERGKYTDNQIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.627119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.462235
• LogD (pH = 7.4): 2.7177007
• Log P: 2.747468
• Molar Refractivity: 107.4766 cm^3
• Polarizability: 41.441277 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -5.82
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6