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

• ChemBase ID: 388844
• Molecular Formular: C21H19N5O3S
• Molecular Mass: 421.47226
• Monoisotopic Mass: 421.12086049
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19N5O3S/c27-19(13-26-12-16(11-23-26)25-21(28)18-7-4-8-29-18)22-10-17-14-30-20(24-17)9-15-5-2-1-3-6-15/h1-8,11-12,14H,9-10,13H2,(H,22,27)(H,25,28)
• InChIKey: FIKZFXBNUZOSJF-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]furan-2-carboxamide
• IUPAC Traditional name: N-[1-({[(2-benzyl-1,3-thiazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]furan-2-carboxamide
• Synonyms: N-[1-(2-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.911042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8696778
• LogD (pH = 7.4): 1.8700786
• Log P: 1.8700964
• Molar Refractivity: 124.1507 cm^3
• Polarizability: 42.13176 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.75
• LOG S: -5.09
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8