N-[1-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 462508
• Molecular Formular: C22H19ClN6O4
• Molecular Mass: 466.87706
• Monoisotopic Mass: 466.1156308
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)Cn1ncc(c1)NC(=O)c1cc2c(OCO2)cc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H19ClN6O4/c1-28(10-20-26-16-4-3-14(23)7-17(16)27-20)21(30)11-29-9-15(8-24-29)25-22(31)13-2-5-18-19(6-13)33-12-32-18/h2-9H,10-12H2,1H3,(H,25,31)(H,26,27)
• InChIKey: AIUZNZCOCYSJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-({[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl](methyl)carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{2-[[(5-chloro-1H-benzimidazol-2-yl)methyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 131.6169 cm^3
• Polarizability: 46.615944 Å^3
• Polar Surface Area: 114.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.36515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.842568
• LogD (pH = 7.4): 1.9214053
• Log P: 1.9225594

供应商提供(Chembridge)

• Polar Surface Area: 114.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: 2.27
• LOG S: -4.91