N-cyclopropyl-3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide

• ChemBase ID: 359000
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCC(=O)NC1CC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C19H28N4O3S/c1-12(2)22-27(25,26)15-7-8-17-16(11-15)21-18(23(17)13(3)4)9-10-19(24)20-14-5-6-14/h7-8,11-14,22H,5-6,9-10H2,1-4H3,(H,20,24)
• InChIKey: CPBBSWJMAOERFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[1-isopropyl-5-(isopropylsulfamoyl)-1,3-benzodiazol-2-yl]propanamide
• Synonyms: N-cyclopropyl-3-{1-isopropyl-5-[(isopropylamino)sulfonyl]-1H-benzimidazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6827016
• LogD (pH = 7.4): 1.6884462
• Log P: 1.6898783
• Molar Refractivity: 104.5187 cm^3
• Polarizability: 42.421593 Å^3
• Polar Surface Area: 93.09 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: 1.91
• LOG S: -4.41
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7