N-(1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase ID: 313389
• Molecular Formular: C25H25N5O3S
• Molecular Mass: 475.5627
• Monoisotopic Mass: 475.16781069
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(C1)c1nc2c(o1)cccc2)CSc1ccccc1
• InChI: InChI=1S/C25H25N5O3S/c31-23(17-34-20-8-2-1-3-9-20)27-19-13-26-30(15-19)16-24(32)29-12-6-7-18(14-29)25-28-21-10-4-5-11-22(21)33-25/h1-5,8-11,13,15,18H,6-7,12,14,16-17H2,(H,27,31)
• InChIKey: ZTPYVPCUYGITRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-(1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• Synonyms: N-(1-{2-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.643943
• LogD (pH = 7.4): 2.643931
• Log P: 2.6439612
• Molar Refractivity: 142.678 cm^3
• Polarizability: 51.118614 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: 2.81
• LOG S: -6.24
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7