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

• ChemBase ID: 699494
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N6O/c29-22(23-11-9-21-24-17-6-2-3-7-18(17)25-21)19-13-16(26-27-19)14-28-12-10-15-5-1-4-8-20(15)28/h1-8,10,12-13H,9,11,14H2,(H,23,29)(H,24,25)(H,26,27)
• InChIKey: ZRQGMMVTGOCMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.697349
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7985454
• LogD (pH = 7.4): 3.0009289
• Log P: 3.0254192
• Molar Refractivity: 111.3713 cm^3
• Polarizability: 44.15646 Å^3
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.05
• LOG S: -4.86
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 6