2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 423403
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C)C
• InChI: InChI=1S/C20H29N5O2S/c1-12(2)9-15-10-18(23-22-15)20-21-17-11-16(28(26,27)24-13(3)4)7-8-19(17)25(20)14(5)6/h7-8,10-14,24H,9H2,1-6H3,(H,22,23)
• InChIKey: ANNIZQSHIKSMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,1-diisopropyl-2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-(5-isobutyl-1H-pyrazol-3-yl)-N,1-diisopropyl-1H-benzimidazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0277324
• LogD (pH = 7.4): 4.026778
• Log P: 4.028129
• Molar Refractivity: 122.4949 cm^3
• Polarizability: 45.264656 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.17
• LOG S: -5.75
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6