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

• ChemBase ID: 377892
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-18-20-7-9-25(18)10-8-21-19(27)16-11-14(23-24-16)12-26-13-22-15-5-3-4-6-17(15)26/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,21,27)(H,23,24)
• InChIKey: QMFOCCNUIMMTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.623217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34444496
• LogD (pH = 7.4): 1.406217
• Log P: 1.4815267
• Molar Refractivity: 102.6539 cm^3
• Polarizability: 39.34306 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -3.11
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7