N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(methoxymethyl)-N,1-dimethyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 643990
• Molecular Formular: C27H32N6O3
• Molecular Mass: 488.58138
• Monoisotopic Mass: 488.25358891
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C27H32N6O3/c1-18-13-19(2)33(30-18)12-11-31(3)27(35)22-15-21(28-25(34)14-20-9-7-6-8-10-20)16-23-26(22)32(4)24(29-23)17-36-5/h6-10,13,15-16H,11-12,14,17H2,1-5H3,(H,28,34)
• InChIKey: OWJYIIUSPWNSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(methoxymethyl)-N,1-dimethyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-(methoxymethyl)-N,3-dimethyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(methoxymethyl)-N,1-dimethyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2423725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3510306
• LogD (pH = 7.4): 2.3625298
• Log P: 2.3626783
• Molar Refractivity: 151.9496 cm^3
• Polarizability: 53.538162 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.47
• LOG S: -6.75
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8