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

• ChemBase ID: 862666
• Molecular Formular: C25H25N5O3S
• Molecular Mass: 475.5627
• Monoisotopic Mass: 475.16781069
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1csc(n1)Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C25H25N5O3S/c31-23(11-12-33-22-9-5-2-6-10-22)28-20-15-27-30(16-20)17-24(32)26-14-21-18-34-25(29-21)13-19-7-3-1-4-8-19/h1-10,15-16,18H,11-14,17H2,(H,26,32)(H,28,31)
• InChIKey: IBSWVTJZHJOSRK-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]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[(2-benzyl-1,3-thiazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7091727
• LogD (pH = 7.4): 2.7095678
• Log P: 2.7095916
• Molar Refractivity: 141.7508 cm^3
• Polarizability: 49.60264 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.0
• LOG S: -6.29
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 11