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

• ChemBase ID: 505698
• Molecular Formular: C24H21N5O4S
• Molecular Mass: 475.51964
• Monoisotopic Mass: 475.13142518
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C24H21N5O4S/c30-22(25-10-19-14-34-23(27-19)8-16-4-2-1-3-5-16)13-29-12-18(11-26-29)28-24(31)17-6-7-20-21(9-17)33-15-32-20/h1-7,9,11-12,14H,8,10,13,15H2,(H,25,30)(H,28,31)
• InChIKey: XTZUTJRPOPDNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.680816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4326646
• LogD (pH = 7.4): 2.433076
• Log P: 2.4330833
• Molar Refractivity: 137.5267 cm^3
• Polarizability: 47.72203 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.21
• LOG S: -5.4
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8