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

• ChemBase ID: 499502
• Molecular Formular: C21H19N5O3S
• Molecular Mass: 421.47226
• Monoisotopic Mass: 421.12086049
• SMILES: n1c(csc1CN(C(=O)Cn1ncc(c1)NC(=O)c1occc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1scc(n1)c1ccccc1)C)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H19N5O3S/c1-25(12-19-24-17(14-30-19)15-6-3-2-4-7-15)20(27)13-26-11-16(10-22-26)23-21(28)18-8-5-9-29-18/h2-11,14H,12-13H2,1H3,(H,23,28)
• InChIKey: YOBVFPRCSOUZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.161103
• LogD (pH = 7.4): 2.1611278
• Log P: 2.1611383
• Molar Refractivity: 124.4982 cm^3
• Polarizability: 43.526882 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -4.96
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7