N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 822204
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c([nH]nc1C)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N6O2/c1-12-15(13(2)23-22-12)11-20-18(26)14-4-5-17-16(10-14)21-19(24(17)3)25-6-8-27-9-7-25/h4-5,10H,6-9,11H2,1-3H3,(H,20,26)(H,22,23)
• InChIKey: BBIUWTVGLAWXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3317113
• LogD (pH = 7.4): 1.4884405
• Log P: 1.4908785
• Molar Refractivity: 104.8579 cm^3
• Polarizability: 39.47161 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.08
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4