N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 410164
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H22N6O/c1-12-6-7-14-19(13(12)2)23-18(22-14)8-9-21-20(27)16-11-15(24-25-16)17-5-4-10-26(17)3/h4-7,10-11H,8-9H2,1-3H3,(H,21,27)(H,22,23)(H,24,25)
• InChIKey: XFCXVJRITGRZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377243
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2301183
• LogD (pH = 7.4): 2.8506768
• Log P: 2.8761375
• Molar Refractivity: 105.5271 cm^3
• Polarizability: 41.524654 Å^3
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.99
• LOG S: -3.54
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 5